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The emerging Schiff base‐derived metal complexes are the building blocks for biomedical applications. Herein, novel Schiff base N,N′‐[(1Z,2Z)‐1,2‐diphenylethane‐1,2‐diylidene]bis(6‐nitro‐1,3‐thiazol‐2‐amine) and corresponding Cu(II), Ni(II), Mn(II), and Co(II) metal complexes were successfully synthesized and characterized. The characterization of ligand and corresponding metal complexes was carried out by employing elemental analysis, 1H and 13C nuclear magnetic resonance (NMR) spectroscopy, mass spectroscopy, Fourier transform infrared spectroscopy (FTIR) analysis, molar conductance, magnetic susceptibility measurements, electronic spectra, electronic paramagnetic resonance (EPR) and density functional theory (DFT) studies. DFT calculations at B3LYP/6‐311+G** level of theory have been executed to examine the equilibrium geometry of the ligand and metal complexes. Furthermore, total energy, highest‐occupied molecular orbital (HOMO) and lowest‐unoccupied molecular orbital (LUMO), and Mulliken atomic charges were reckoned. Tetrahedral geometry was observed in the case of the Ni(II) complex, and octahedral geometries were discerned for Cu(II), Mn(II), and Co(II), complexes. Docking studies were performed against the newly synthesized analogs with the active site of Escherichia coli (PDB ID: 3t88), Staphylococcus aureus (PDB ID: 3q8u), Candida Albicans (PDB ID: 3qlw), and Aspergillus flavus (PDB ID: 4ynt) receptors to recognize the interactions between complexes and identify their probable binding sites. Synthesized analogs were examined for in vitro antimicrobial activity employing both minimum inhibitory concentration and disk diffusion method against the aforementioned pathogens. The result for these pathogens suggested metal compounds evince higher activity in comparison to the free ligand. [ABSTRACT FROM AUTHOR]

Herein, we report the designing of a C3N4/BiOI heterostructure that is supported on gum acacia-crosslinked-poly(acrylamide) hydrogel to fabricate a novel nanocomposite hydrogel. The potential application of the obtained nanocomposite hydrogel to remediate crystal violet dye (CVD) in an aqueous solution was explored. The structural and functional analysis of the nanocomposite hydrogel was performed by FTIR (Fourier transform infrared spectroscopy), X-ray diffraction (XRD), transmission electron microscopy (TEM), and scanning electron microscopy (SEM). The different reaction parameters, such as CVD concentration, nanocomposite hydrogel dosage, and working pH, were optimized. The C3N4/BiOI heterostructure of the nanocomposite hydrogel depicts Z-scheme as the potential photocatalytic mechanism for the photodegradation of CVD. The degradation of CVD was also specified in terms of COD and HR-MS analysis was carried to demonstrate the major degradation pathways. [ABSTRACT FROM AUTHOR]

The current study was carried out to synthesize silver nanoparticles (AgNPs) via bioactive fraction of Pinus roxburghii needles using a simple, cost-effective, and eco-friendly green chemistry method. As butanol fraction of P. roxburghii exhibited maximum anticancer activity on lung adenocarcinomas (A549) as compared to other fractions therefore, butanol fraction was used to synthesize silver nanoparticles (PNb–AgNPs). The characterization studies by UV–Vis spectroscopy, Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), energy-dispersive X-ray spectroscopy (EDS) and selected area electron diffraction (SAED) confirmed the synthesis of the nanoparticles. The field emission scanning electron microscopy (FESEM) and high-resolution transmission electron microscopy (HRTEM) analysis showed the spherical structure of nanoparticles with an average diameter of approximately 80 nm. Interestingly, PNb–AgNPs exhibited significant cytotoxicity towards both A549 and prostatic small cell carcinomas (PC-3) with IC50 values of 11.28 ± 1.28 μg/ml and 56.27 ± 1.17 μg/ml, respectively, while lacking toxicity against normal human breast epithelial cells (fR2) and human peripheral blood lymphocytes (PBL). Further, enhanced reactive oxygen species generation, mitochondrial depolarization, apoptotic cell population (sub-G1) and DNA fragmentation observed in cancer cells were treated with PNb–AgNPs. Apoptosis was demonstrated by caspase-3 and PARP-1 activation in PNb–AgNPs-pretreated cancer cells. These results strongly suggest that PNb–AgNPs are capable of inducing cancer cell death and could act as a therapeutic nanoformulation for cancer. Highlights: Bio-fabrication of silver nanoparticles using butanol fraction of Pinus roxburghii needles (PNb–AgNPs) displaying spherical morphology. PNb–AgNPs exhibited dose-dependent cytotoxicity towards A549 and PC-3 cell lines and were non-toxic towards fR2 cell line and human blood lymphocytes. PNb–AgNPs induce apoptosis via reactive oxygen species generation, mitochondrial depolarization, cell cycle perturbation, stimulation of caspase-3 and PARP-1. [ABSTRACT FROM AUTHOR]

The current work investigates various bimetallic catalysts supported on Al2O3−Zn−ZrO2 to determine a catalyst with minimal CO selectivity at high temperature for methanol steam reforming. Characterization tools employed in this study include temperature programmed reduction, X‐ray diffraction, X‐ray photoelectron spectroscopy and transmission electron microscopy. Activity testing for all the catalysts synthesized were performed in the temperature range of 150 to 500 °C. Bimetallic catalyst with addition of Fe as second metal to Cu in 50 : 50 molar ratio was observed with an interesting synergy which resulted in reduced particle size and enhanced reducibility. It was further observed that Cu−Fe with lower Fe content and up to 75 % Cu led to zero CO selectivity for temperature up to 450 °C. A structure‐activity relationship of Cu−Fe/Al2O3−Zn−ZrO2 was therefore elucidated. Further, reaction mechanism for the same was also proposed based on in‐situ diffuse reflectance infrared Fourier transform spectroscopy. [ABSTRACT FROM AUTHOR]

Abstract Indium tin oxide powders containing different amount of tin were prepared using a facile water based sol-gel procedure. The structural and microstructural properties have been analysed with X-ray diffractometer, FTIR-spectroscopy, XPS, TEM and EDX analysis. The nanocrystalline powders were used to fabricate Taguchi design based thick film sensors and their low concentration ammonia sensing (30 ppm) performance were evaluated in the operating temperature range of 200–400 °C. Indium tin oxide sensor having 20 wt% tin oxide showed the optimum response, ∼61% for 30 ppm ammonia at operating temperature of 300 °C. Pd incorporation led to a significant enhancement in sensing response (∼82%) at the same condition. A good sensing response (∼43%) was also observed even at very low ∼ 3 ppm of ammonia concentration. The interference of other gases was almost insignificant. The sensor was stable as reflected from the observation of negligible decrease in the sensing performance of sample up to 90 days period. The sensing mechanism for enhancement has also been explained. Graphical abstract Image 1 Highlights • Different compositions of indium tin oxide were prepared using a unique procedure. • I 80 T 20 O sensor reveals optimum sensing response, ∼61% towards 30 ppm NH 3 at 300 °C. • 1 wt% Pd incorporation enhanced the sensitivity by ∼20%. • The sensor can detect very low concentration of NH 3 with reproducible performance. • It is also very stable and selective. [ABSTRACT FROM AUTHOR]

Nanosized titania has promising application in the field of photocatalysis, optical coating and solar cell. Metal alkoxides based sol-gel methodology is one of the established & extensively used route for the preparation of nano-titania. In present work, nanosized titania have been prepared through sol-gel transformation of synthesised and chemically modified metal complex using titanium(IV) isopropoxide (TTIP). Modifications of metal alkoxides with chelating ligands result in the controlled condensation of TTIP. Metal complexes of TTIP were chemically modified by various schiffs bases. Phase of nano-sized titania was confirmed by X-ray diffraction and Fourier transform infrared spectroscopy. Shape, size and surface morphology were examined using scanning electron microscopy and high-resolution transmission electron micsroscopy. Elemental composition was investigated by energy disperse X-ray analysis. The absorption spectra and thus optical band gap were determined using Ultraviolet and visible spectroscopy. [ABSTRACT FROM AUTHOR]

Zwitterionic surfactants are gaining importance for their application in enhanced oil recovery (EOR) because of their favourable thermodynamic and surface properties. A family of carboxybetaine based surfactants with hydrophobic tail length of 12, 14, 16 and 18 carbons were synthesized and characterized by FTIR and 1 H NMR spectroscopy. Critical micelle concentration (CMC) of the surfactants were found to be very low as compared to the conventional surfactants and thermodynamic studies revealed better surface and micellization activity. Salt tolerance study and Krafft point analysis indicated the suitability of the surfactants in the harsh reservoir conditions. Reduction of interfacial tension (IFT) between crude oil and surfactant solutions significantly decreased with increase in carbon chain length. Presence of salt and alkali were found to have synergetic effect in IFT reduction by the surfactants. Phase behaviour study showed formation of Winsor type III microemulsion which is desirable to displace the trapped oil by miscibility mechanism. The surfactants were also found to be effective in altering the wettability of oil-wet rock to water-wet, resulting better oil recovery. Sand pack experiments showed an additional oil recovery of 30.82% of original oil in place (OOIP) by injection of a small pore volume of surfactant slug in combination with alkali and polymer. [ABSTRACT FROM AUTHOR]

Current study details about the impact of solid state fermentation and subsequent extrusion on the physicochemical, sensory and bioactive properties of the rice-black gram dough. Influence of the solid-state fermentation was evaluated, at three levels of yeast concentration (1–3%), sugar (4–8%) and fermentation time (2–6 h). Fermentation resulted in decreased pH and residual sugar, from 6.38 to 5.41 and 1.07 to 0.69%, respectively, whereas the titratable acidity was increased from 0.86 to 1.79%, after 6 h of fermentation. Moreover, solid state fermentation for 6 h leads to increased total phenolic content, antioxidant activity and protein content from 29.80 to 44.12 mg GAE/100 g, 3.38–5.10 mg GAE/100 g and 10.36–13.65%, respectively. FTIR analysis showed decreased crystallinity up on fermentation. Subsequently, dough fermented for 6 h with 3% yeast and 4% sugar (optimized condition) was considered for the extrusion processing, which leads to increased phenolic content and antioxidant activity up to 77.3 mg GAE/100 g, and 11.39 mg GAE/100 g, respectively. Expansion ratio, bulk density, water solubility and water absorption index were determined for product characterization. Furthermore, extrudate prepared from the fermented flour had slightly higher acceptability (mean score: 4.12) than the unfermented counter part (mean score: 3.75) out of 5. [ABSTRACT FROM AUTHOR]

PVDF with 0, 2, 4, 6, 8, 10 mole% of PZT has been prepared by the solvent casting method. Prominent β phase has been observed from the XRD, FT-IR and Raman studies. The polarization of these samples starts at high field of 100 kv/cm and it increases with the increase in applied electric field. The 4 mole% PZT doped PVDF shows maximum polarization and high coercive field. The coercive field also increases with the increase in applied electric field. Hence, 4 mole% PZT doped PVDF composites can be used in high electric fields applications. [ABSTRACT FROM AUTHOR]

In the present work, a combined experimental and theoretical study on ground state molecular structure, spectroscopic and nonlinear optical properties of the chalcone derivative 3-(2-Chloro-6-fluorophenyl)-1-(2-thienyl) prop-2-en-1-one (2C6F2SC) is reported. Initial geometry generated from single crystal X-ray diffraction parameters was minimized at DFT level employing B3LYP/6-311++G (d,p) without any constraint to the potential energy surface. The molecule has been characterized using various experimental techniques FT-IR, FT-Raman, UV–Vis, 1 H NMR, TD-THz and the spectroscopic data have been analyzed theoretically by Density Functional Theory (DFT) method. Harmonic vibrational frequencies were calculated theoretically using the optimized ground state geometry and the spectra were interpreted by means of potential energy distribution. Time Dependent Density Functional Theory (TD-DFT) has been used to calculate energies, absorption wavelengths, oscillator strengths of electronic singlet–singlet transitions. The calculated energy and oscillator strength complement with the experimental findings. The HOMO–LUMO energy gap explains the charge interaction taking place within the molecule. Good correlations between the experimental 1 H NMR chemical shifts and calculated GIAO shielding tensors were found. Stability of the molecule, hyperconjugative interactions and charge delocalization has been analyzed by natural bond orbital (NBO) analysis. The first order hyperpolarizability (β) of this molecular system and related properties (μ, <α> and Δα) have been calculated using the finite-field approach. [ABSTRACT FROM AUTHOR]

The nanocomposite pectin thorium(IV) tungstomolybdate (Pc/TWM) has been prepared by incorporating pectin biopolymer within thorium(IV) tungstomolybdate, precipitated at 80˚C. The synthesized nanocomposite material was characterized using scanning transmission electron microscopy, transmission electron microscopy, scanning electron microscopy, X-ray diffraction analysis, and Fourier transform infrared spectroscopy. The binary mixture separations of heavy metal ions have been performed proficiently on the columns of Pc/TWM. The synthesized nanocomposite was exploited for removal of malachite green from the aqueous system under two set of conditions. The synergistic/adsorptional photocatalysis conditions were found to be more efficient than equilibrium adsorption followed by photocatalysis in the dark. The Pc/TWM also showed promising antibacterial activity against the bacteria, Staphylococcus aureus. Thus, the nanocomposite material can be used as an adsorbent for the remediation of harmful metals and dye pollutants from wastewater. [ABSTRACT FROM AUTHOR]

In the present work the structural and spectral characteristics of 5-benzyl-2-thiohydantoin (5-BTH) have been studied by methods of infrared, Raman spectroscopy and quantum chemistry. Electrostatic potential surface, optimized geometry, harmonic vibrational frequencies, infrared intensities and activities of Raman scattering were calculated by density functional theory (DFT) employing B3LYP with complete relaxation in the potential energy surface using 6-311G++(d,p) basis set. Our results support the hydrogen bonding pattern proposed by reported crystalline structure. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule are calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. UV-vis spectrum of the compound was recorded in methanol solvent. The TD-DFT calculations have been performed to explore the influence of electronic absorption spectra in the gas phase, as well as in solution environment using PCM and 6-311++G(d,p) basis set. In addition, the thermodynamic properties of the compound were calculated at different temperatures and corresponding relations between the properties and temperature were also studied. [ABSTRACT FROM AUTHOR]

Highlights: [•] Complete assignments of vibrational modes have been made using DFT/B3LYP method. [•] NBO is done for interpretation of hyperconjugative interactions and charge transfer. [•] The UV–vis spectrum examined in DMF solvent and calculated using TD-DFT approach. [•] 1H chemical shifts are calculated by GIAO method and compared with experimental ones. [•] First hyperpolarizability was computed to confirm the suitability for NLO application. [Copyright &y& Elsevier]

The synthesis, characterization and photoswitching behavior of a new salen type Schiff base N,N'-bis- (2-hydroxy-5-phenylazobenzilidene)-2,4,6-trimethylbenzene-1,3-diamine (H2L) and a binuclear zinc(II) metallacycle [{Zn(L)}2·2H2O] (1) have been described. Both H2L and 1 have been characterized by satisfactory elemental analyses, spectral (FT-IR, 1H, 13C NMR, ESI-MS, electronic absorption, emission) and electrochemical studies. Crystal structures of both H2L and 1 have been authenticated by single crystal X-ray diffraction analyses. These exhibit trans-cis photoisomerization upon exposure to UV light (365 nm) and get back to a more stable trans-form after withdrawal of the light. Electronic absorption, emission, 1H NMR and cyclic voltammetric studies revealed that trans-cis isomerization in metallacycle 1 is rather rapid (~5.0 s) relative to H2L (~25 s) which has been supported by theoretical studies (DFT). Relatively fast photoisomerization in 1 compared to H2L is facilitated by a small energy gap between HOMO levels of the trans- and cis-isomers. The percentage trans-cis conversion ratio for both H2L and 1 has been evaluated (55-45, H2L; 60-40%, 1) by 1H NMR studies. [ABSTRACT FROM AUTHOR]

Highlights: [•] FT-IR spectrum of the studied compound was recorded and compared with the theoretical result. [•] To determine the hyperconjugative interactions NBO analysis was performed. [•] Theoretical calculated (β 0) indicates the NLO response of the investigated molecule. [Copyright &y& Elsevier]

Grafting of poly(ethyl acrylate) and its copolymers was carried out on peroxide-treated sisal fibers. Effect of reaction conditions on graft parameters like rate of graft copolymerization and % grafting were studied. The kinetics of graft copolymerization of ethyl acrylate onto peroxide-treated sisal fibers was studied, and the rate expression for the graft copolymerization was found to be Rg = k[EA]1.74[FAS]0.51. Grafting of poly(EA) and copolymers onto peroxide-treated sisal fibers was confirmed by FT-IR spectroscopy, scanning electron microscopy (SEM), and X-ray diffraction studies. Thermal stability and percentage crystallinity of sisal fibers were enhanced with peroxide treatment and graft copolymerization. [ABSTRACT FROM PUBLISHER]

ABSTRACT Polypyrrole (PPy) and polypyrrole p-toluenesulfonate (PPy/pTS) supported cobalt (Co) catalysts have been synthesized using in situ surfactant modified chemical oxidative polymerization. These catalysts have been characterized for their structure and electrocatalytic activity employing FT-IR, Raman, SEM, HRTEM, and electrochemical techniques. The influence of pTS on the morphology and oxygen reduction reaction (ORR) activity has been discussed in respect of the formation of polaronic and bipolaronic species. The impact of these species on the electrochemical performance has been studied using continuous cycling in acidic media. Overall, PPy/pTS-Co is found to be the best suitable candidate among the catalysts synthesized for this study and can become an attractive substitute as a non-noble catalyst material for cathode applications in fuel cells. © 2013 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 130: 2645-2651, 2013 [ABSTRACT FROM AUTHOR]

Highlights: [•] FT-IR spectrum of (3) was compared with the theoretical result. [•] To determine the hyperconjugative interactions NBO analysis was performed. [•] QTAIM analysis are performed to determine hydrogen bonding. [•] First hyperpolarizability (β 0) indicates the NLO response of the (3). [ABSTRACT FROM AUTHOR]

Highlights: [•] FT-IR spectrum of the studied compound has been compared with the theoretical results. [•] The resonance assisted intramolecular hydrogen bonds has been characterized using AIM calculations.. [•] The electronic transitions for the synthesized compound have been predicted. [•] The 1H NMR spectrum for title compound has been studied.. [•] Chemical reactivity has been explained with the aid of electronic descriptors. [Copyright &y& Elsevier]

Highlights: [•] FT-IR spectrum of the studied compound was recorded and compared with the theoretical result. [•] All the theoretical calculations were made using DFT/B3LYP/6-31G(d,p) method. [•] NBO analysis are performed to determine the hyperconjugative interactions. [•] QTAIM analysis are performed to determine hydrogen bonding. [•] Chemical reactivity has been explained with the aid of electronic descriptors. [Copyright &y& Elsevier]

Highlights: [•] FT-IR spectrum of the title compound was recorded and compared with the theoretical results. [•] The theoretical calculations were made using DFT/B3LYP/6-31G(d,p) method. [•] By using TD-DFT/6-31G method, electronic spectra for title compound have been predicted. [•] Chemical reactivity has been explained with the aid of global and local electronic descriptors. [•] The computed value of first hyperpolarizability have been also predicted. [ABSTRACT FROM AUTHOR]

Ethyl-4-[(2,4-dinitrophenyl)-hydrazonomethyl]-3,5-dimethyl-1 H-pyrrole-2-carboxylate ( 3) has been newly synthesized by the condensation of ethyl-4-formyl-3,5-dimethyl-1 H-pyrrole-2-carboxylate and 2,4-dinitrophenylhydrazine, characterized by FT-IR, H NMR, UV-Vis, DART Mass and elemental analysis. The formation of compound ( 3) and its properties have been evaluated by quantum chemical calculations. The calculated thermodynamic parameters show that the formation reaction of ( 3) is exothermic and spontaneous at room temperature. The vibrational analysis indicates that ( 3) forms dimer in the solid state by heteronuclear double hydrogen bonding (N-H···O). Topological parameters electron density ( ρ), Laplacian of electron density (∇ ρ), and total electron energy density ( H) at bond critical points (BCP) have been analyzed using 'atoms in molecules' (AIM) theory. The interaction energies of dimer formation using DFT and AIM calculations are found to be −14.6509 and −15.5308 kcal/mol, respectively. AIM ellipticity analysis confirms the presence of resonance-assisted hydrogen bonding in dimer. The global electrophilicity index (ω = 5.91 eV) shows that title molecule is a strong electrophile. The local reactivity descriptors Fukui functions ( f, f), softness ( s, s), and electrophilicity indices ( ω, ω) analyses are performed to determine the reactive sites within molecule. [ABSTRACT FROM AUTHOR]

Abstract: Synthesis of new nitrosyl complexes [RuCl3(CNPy)2(NO)] (1), [RuCl3(AMPy)2(NO)] (2), [RuCl3(CPI)2(NO)] (3), [RuCl3(NOPI)2(NO)] (4), and [RuCl3(HPI)2(NO)] (5) [CNPy=4-cyanopyridine; AMPy=4-aminopyridine; CPI=1-(4-cyanophenyl)-imidazole; NOPI=1-(4-nitrophenyl)-imidazole; HPI=1-(4-hydroxyphenyl)-imidazole] has been described. The complexes 1–5 have been characterized by satisfactory elemental analyses, spectral (ESI-MS, FT-IR 1H, 13C NMR, UV–Vis) and electrochemical studies. Linear nitrosyl group and S 0 state in these complexes have been supported by IR, 1H NMR spectral studies and X-ray single crystal analyses on representaive complex 1. Photorelease of NO and its trapping by myoglobin have been monitored by UV–Vis studies. Structure of the complexes under investigation has also been supported by theoretical studies. The geometrical parameters of 1–5 are comparable to those obtained from single crystal X-ray diffraction studies on 1. [Copyright &y& Elsevier]

Poly(hydroxyethylmethacrylate- co-ethylene glycol dimethacrylate) [poly(HEMA- co-EGDMA)]-based hydrogel devices were synthesized by a free-radical polymerization reaction with 2-hydroxyethylmethacrylate as the monomer, different concentrations of ethylene glycol dimethacrylate (EGDMA) as the crosslinking agent, and ammonium persulfate/ N,N,N′ ,N′- tetra-methyl ethylenediamine as the free-radical initiator. The porosity of the poly(HEMA- co-EGDMA) hydrogels was controlled with water as the porogen. The Fourier transform infrared spectrum of poly(HEMA- co-EGDMA) showed absorption bands associated with CO stretching at 1714 cm−1, COC stretching vibrations at 1152 cm−1, and a broad band at 3500-3800 cm−1 corresponding to OH stretching. Atomic force microscopy studies showed that the hydrogel containing 67% water had pores in the range of 3500-9000 nm, whereas the hydrogel containing 7% water did not show measurable pores. The hydrogel synthesized with 1% EGDMA showed 50% thallium-201 release within the first 30 min and about 80% release within 60 min. In vitro insulin-release studies suggested that the hydrogel with 27% water showed sustained release up to 120 min, whereas the hydrogels with 47 and 67% water showed that nearly all of the insulin was released within 60 min. Hydrogel devices synthesized with 27% water and filled with insulin particles showed sustained release for up to 8 days, whereas the hydrogels synthesized with 47 and 67% water released insulin completely within 3 days of administration. Animal studies suggested that the hydrogel devices synthesized with 27% water and filled with insulin-loaded particles (120 IU) were able to control blood glucose levels for up to 5 days after implantation. © 2012 Wiley Periodicals, Inc. J Appl Polym Sci, 2012 [ABSTRACT FROM AUTHOR]

Abstract: A new ethyl-4-{[(2,4-dinitrophenyl)-hydrazono]-ethyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate (EDPHEDPC) has been synthesized and characterized by FT-IR, 1H NMR, UV–vis, DART-Mass spectroscopy and elemental analysis. Quantum chemical calculations have been performed by DFT level of theory using B3LYP functional and 6-31G(d,p) as basis set. The 1H NMR chemical shifts are calculated using gauge including atomic orbitals (GIAO) approach in DMSO as solvent. The time dependent density functional theory (TD-DFT) is used to find the various electronic transitions and their nature within molecule. A combined theoretical and experimental wavenumber analysis confirms the existence of dimer. Topological parameters such as electron density (ρ BCP), Laplacian of electron density (▿2 ρ BCP), kinetic electron energy density (G BCP), potential electron density (V BCP) and the total electron energy density (H BCP) at bond critical points (BCP) have been analyzed by Bader''s ‘Atoms in molecules’ AIM theory in detail. The intermolecular hydrogen bond energy of dimer is calculated as −12.51kcal/mol using AIM calculations. AIM ellipticity analysis is carried out to confirm the presence of resonance assisted intra and intermolecular hydrogen bonds in dimer. The calculated thermodynamic parameters show that reaction is exothermic and non-spontaneous at room temperature. The local reactivity descriptors such as Fukui functions (f k +, f k −), local softnesses (s k −, s k +) and electrophilicity indices (ω k +, ω k −) analyses are performed to determine the reactive sites within molecule. Nonlinear optical (NLO) behavior of title compound is investigated by the computed value of first hyperpolarizability (β 0). [Copyright &y& Elsevier]

Abstract: A new ethyl 4-formyl-3,5-dimethyl-1H-pyrrole-2-carboxylate thiosemicarbazone (EFDMPCT) has been synthesized and characterized by elemental analysis and FT-IR, 1H NMR, UV–Visible, DART-mass spectroscopy. Quantum chemical calculations have been performed by DFT level of theory using B3LYP functional and 6-31G (d,p) as basis set. The calculated 1H NMR chemical shifts using gauge including atomic orbitals (GIAO) approach are in good agreement with the observed chemical shifts. The electronic transitions within molecule have been interpreted using the time dependent density functional theory (TD-DFT). The calculated and experimental wavenumbers analyses confirm the existence of dimer. Topological parameters electron density, Laplacian of electron density, kinetic electron energy density, potential electron density and the total electron energy density at the bond critical points (BCP) analyzed using ‘Atoms in Molecules’ AIM theory reveals intra and inter molecular hydrogen bonding other weaker interactions in detail. The calculated intermolecular hydrogen bond energy of dimer is −12.2176kcal/mol using AIM calculation. The results of AIM ellipticity confirm the existence of resonance assisted hydrogen bonds in dimer. The calculated thermodynamic parameters show that reaction is exothermic and non-spontaneous at room temperature. The local reactivity descriptors find the reactive sites within molecules have been calculated. [Copyright &y& Elsevier]

Abstract: The modification of fullerenes vibrational properties by energetic ion irradiation is investigated, using Fourier transform infrared (FTIR) spectroscopy . The C60 thin films have been irradiated with 200MeV Au ions at fluence from 1×1012 to 1×1013 ions/cm2. It is observed that 577cm−1 mode is the most sensitive but 527cm−1 IR active mode is more resistive for swift heavy ion irradiation. To understand change in the molecular structure of fullerene molecule under swift heavy ion (SHI) irradiation, we determined damage cross-section for all four T1u (527, 577, 1183, 1428cm−1) IR active modes. It is observed that damage cross-section (σ) is different for different vibrational modes. The effective radii (r) of the damage cylindrical zone are also evaluated. [Copyright &y& Elsevier]

• Development of raw banana/defatted soy composite extrudates. • Barrel temperature is the most influential parameter. • Optimum condition was reported using RSM. • ANN models proved better than RSM for response prediction. • FTIR confirmed the degradation of protein's secondary structures during extrusion. Novel raw banana and defatted soy composite extrudates were formulated to combat celiac enteropathy. The influence of four independent parameters viz. barrel temperature (BT: 60–80 °C), screw speed (SS: 200–300 rpm), moisture content (MC: 10–20%, wb), and defatted soy flour content (SFC: 0–32%) on physicochemical properties of extrudates were evaluated. Response surface methodology (RSM) identified the optimum extrusion conditions (80 °C BT, 200 rpm SS, 10% MC, and 32% SFC). Compared to RSM (R2:0.379–0.918), artificial neural network (R2:0.909–0.991) proved as a better tool for response prediction. Scanning electron microscopy confirmed the antagonistic effect of SFC addition on extrudate porosity. The addition of SFC decreased the crystallinity of the starch granules (71 to 49%), whereas, storage time had a positive effect (49 to 53%) on crystallinity of the composite extrudates. Fourier transform infrared spectroscopy analysis elucidated the secondary structures of protein in the composite flour which were degraded during the extrusion cooking. [ABSTRACT FROM AUTHOR]

Pectin-crosslinked gum ghatti hydrogel (PGH) has been synthesized utilizing pectin and gum ghatti through an uncomplicated and inexpensive copolymerization method. X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM-elemental mapping), Brunauer-Emmett-Teller (BET), and X-ray photoelectron spectroscopy (XPS) characterization techniques have been employed to determine various structural, chemical and compositional characteristics of fabricated PGH. Three different weight ratios (1:1, 2:1, or 1:2 for pectin and gum ghatti, respectively) were employed to synthesize three distinct types of PGH. Swelling studies has been done to determine the best ratios for PGH fabrication. PGH has been assessed as an adsorbent for the removal of malachite green dye from aqueous solutions. The effects of PGH dosage (100–400 mg/L), dye concentration (10–160 mg/L), pH (2–9 pH), adsorption time (0–480 min), and temperature (25–55 °C) has been examined through batch solutions. According to Langmuir isotherm analysis, the maximum adsorption capacity is 658.1 mg/g. By using pseudo-second-order kinetics and the Freundlich adsorption isotherm, the adsorption process could be well explained. After five consecutive cycles, PGH had an adsorption percentage of 86.917 % for the malachite green dye. It is safe for the environment and may be used to remove malachite green (MG) dye from aqueous solutions. [Display omitted] • Pectin-crosslinked gum ghatti hydrogel (PGH) synthesis using copolymerization • Study of physicochemical properties of PGH • PGH effectively adsorbed malachite green (MG) dye. • Showing a maximum capacity of 658.1 mg/g according to Langmuir isotherm analysis • Freundlich isotherm model fits well, indicating a heterogeneous adsorption process. [ABSTRACT FROM AUTHOR]

• Organic-inorganic hybrids of polythiophene (PTh) decorated ZnFe 2 O 4 nanoparticles. • Microwave-assisted catalytic degradation of Isoniazid drug. • 94% degradation in 24 min. • Analysis of degraded fragments. • Fukui index and proposed degradation pathay. This present work reports for the first time, microwave-assisted catalytic degradation of isoniazid drug using organic–inorganic hybrids of polythiophene (PTh) decorated ZnFe 2 O 4 nanoparticles. The hybrids were characterized using fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD) and scanning electron microscopy along with energy dispersive spectra (SEM-EDS). The nanohybrids were used as catalysts for the degradation of isoniazid (ISN) drug under microwave irradiation. Almost 94% degradation of isoniazid was attained within 24 min using 100 mg of the catalyst. The degraded drug fragments were analyzed using LCMS and a tentative mechanism of degradation was proposed. [ABSTRACT FROM AUTHOR]

The development of multifunctional materials, specially nanocomposites, exhibit new and interesting properties which can extend the applicability ranges to diverse fields. In this way, the use of tri metallic nanoparticles, and derives, demonstrated higher efficacy for purification, catalytic activities and as antibacterial agents. This work is concentrated on the fabrication of Fe/La/Zn trimetallic nanoparticles (TNPs) and Fe/La/Zn@GO trimetallic nanocomposite (TNC) using the micro-emulsion method, specially indicated as photocatalysts for remediation of the organic pollutant. An intense characterization was performed by employing techniques as scanning electron microscopy (SEM), X-Ray diffraction (XRD), transmission electron microscopy (TEM) and Fourier transform infrared spectroscopy (FTIR). The potential applications of the Fe/La/Zn TNPs and Fe/La/Zn@GO TNC were explored for the photodegradation of phenylhydrazine in the presences of sunlight. Furthermore, the photocatalytic studies were performed under different conditions: (a) adsorption (in dark) followed by photocatalysis, and (b) simultaneously adsorptional-photocatalysis straight way in sunlight. It was observed that a reduction of 52% and 57.91% was achieved under sunlight using Fe/La/Zn TNPs and Fe/La/Zn@GO TNC, respectively. The optical band gap of Fe/La/Zn TNPs, and Fe/La/Zn@GO TNCs was found 2.73 eV and 2.30 eV, which lies in semiconductor region. On the other hand, the antimicrobial nature of TNPs and TNC was checked for E. coli and S. aureus. The inhibition zone exhibited a maximum at 150 μg/mL for Fe/La/Zn TNPs (19 mm), and Fe/La/Zn@GO TNC (17 mm). This study revealed that resulting materials can be defined as a novel class of advanced multifunctional materials which can be employed effectively for environmental remediation and antimicrobial studies. Unlabelled Image • Synthesis of Fe/La/Zn trimetallic nanoparticles (TNPs) and Fe/La/Zn@GO trimetallic nanocomposite (TNC) by micro emulsion way • Photodegradation of phenylhydrazine using Fe/La/Zn trimetallic nanoparticles and Fe/La/Zn@GO trimetallic nanocomposite • Photodegradation of 52% and 57.91% was achieved using Fe/La/Zn TNPs and Fe/La/Zn@GO TNC, respectively. • The optical band gap of Fe/La/Zn TNPs and Fe/La/Zn@GO TNCs was found to be 2.73 eV and 2.30 eV. • Antimicrobial nature of TNPs and TNC was checked beside E. coli and S. aureus. [ABSTRACT FROM AUTHOR]

In this study, we have synthesized a starch/poly(alginic acid-cl-acrylamide) nanohydrogel (ST/PL(AA-c!-AAm) NHG) by co-polymerization method which was used as an effective adsorbent for the removal of coomassie brilliant (CB) blue R-250 dye from the aqueous solution. The synthesized nanohydrogel was characterized by FTIR, SEM and TEM techniques. The effect of initial dye concentration, temperature, and agitation time on the adsorption ability of the nanohydrogel was studied comprehensively. The experimental outcomes exhibited that the prepared nanohydrogel had high adsorption tendency to remove the CB from the aqueous solution. The regression coefficient values for Langmuir (0.99), Frendluich (0.93) and Tempkin (0.98) recommended that adsorption process fit to langmuir isotherm. The pseudo-second-order equation showed the better adsorption kinetics of the adsorption process. The feasibility of CB adsorption onto ST/PL(AA-cI-AAm) NHG was also studied thermodynamically and the results indicated that the adsorption was spontaneous and chemical in nature. [ABSTRACT FROM AUTHOR]

Heavy carbon industries produce solid side stream materials that contain inorganic chemicals like Ca, Na, or Mg, and other metals such as Fe or Al. These inorganic compounds usually react efficiently with CO 2 to form stable carbonates. Therefore, using these side streams instead of virgin chemicals to capture CO 2 is an appealing approach to reduce CO 2 emissions. Herein, we performed an experimental study of the mineral carbonation potential of three industrial steel slags via aqueous, direct carbonation. To this end, we studied the absorption capacities, reaction yields, and physicochemical characteristics of the carbonated samples. The absorption capacities and the reaction yields were analyzed through experiments carried out in a reactor specifically designed to work without external stirring. As for the physicochemical characterization, we used solid-state Fourier Transform Infrared Spectroscopy (FTIR), X-ray diffraction (XRD), and scanning electron microscope (SEM). Using this reactor, the absorption capacities were between 5.8 and 35.3 g/L and reaction yields were in the range of 81–211 kg CO 2 /ton of slag. The physicochemical characterization of the solid products with solid FTIR, XRD and SEM indicated the presence of CaCO 3. This suggests that there is potential to use the carbonated products in commercial applications. • Mineral aqueous carbonation of three industrial steel slags. • Absorption capacities are between 5.8 and 35.3 g/L. • Reaction yields obtained were in the range of 81–211 kg CO 2 /ton of slag. • In situ analysis showed evidence for the formation of carbonate ions. • The physicochemical characterization showed CaCO 3 in the solid products. [ABSTRACT FROM AUTHOR]

Abstract: We report the synthesis and characterization of nonhygroscopic composites of poly(3-hexylthiophene):functionalized single-walled carbon nanotubes:(6,6)-phenyl-C61-butyric acid methyl ester (P3HT:FSWCNT:PCBM) for photovoltaic applications. The composite films have been characterized for their structural, electronic, photo-physical and photovoltaic properties. Fourier transform infrared (FT-IR) investigation suggests that the nanotubes can induce structural changes in P3HT matrix. The homogeneous dispersion of nanotubes in P3HT and its self-arranged matrix in P3HT:PCBM are evident from scanning electron microscopy (SEM). Ultraviolet–visible (UV–vis) spectrum indicates the betterment of P3HT chain stacking by addition of nanotubes, which is further confirmed by transmission electron microscopy (TEM). The small-angle X-ray scattering (SAXS) was used to determine the bulk microstructure of the polymer composite. The photovoltaic cells have been fabricated using the aforementioned photoactive composite and tested at ambient conditions. The comparison of the current density–voltage (J–V) characteristics of photovoltaic cells in light and dark conditions, with and without modified nanotubes, shows that the latter gives better photovoltaic properties. A photovoltaic cell using modified nanotubes exhibit a photo-conversion efficiency of ∼1.8%. The addition of FSWCNT in P3HT:PCBM composite enhances the conjugation length of P3HT:FSWCNT:PCBM composite, which in turn enhances its absorption capacity of solar energy radiation. [ABSTRACT FROM AUTHOR]

• Sr/Ce/AC BNC was synthesized via microwave reduction method. • Photocatalytic degradation ability for Rhodamine B was evaluated. • High charge separation and low electron-hole recombination was achieved. • Hydroxyl radicals were the active degrading species in photo-degradation. • Degradation intermediates were identified by LC–MS. In the present paper, we report the synthesis of activated carbon supported strontium/cerium bimetallic nanocomposite (Sr/Ce/AC BNC) that has been prepared by simple microwave reduction method. X- Ray photoelectron spectroscopy (XPS), Fourier transform infrared spectroscopy (FTIR), Scanning electron microscopy (SEM), X-Ray diffraction (XRD) and Transmission electron microscopy (TEM) analyses were performed to characterize the fabricated Sr/Ce/AC BNC. Sr/Ce/AC BNC has been found to be efficient photocatalyst and has been explored for the degradation of rhodamine B under natural sunlight irradiation. The photocatalytic activity of Sr/Ce/AC was evaluated based on reaction kinetics to remove rhodamine B, chemical oxygen demand (COD), and total organic content (TOC). Hydroxyl radicals have been found to be the active participating species which was confirmed by using appropriate radical scavengers. Degradation intermediate products of rhodamine B has been identified using LC–MS and the reaction pathways were proposed and discussed in the manuscript. In short, this work provides a deep insight into the utilization of Sr/Ce/AC BNC as effective photocatalyst. [ABSTRACT FROM AUTHOR]

The pituitary function is regulated by a complex system involving the hypothalamus and biological networks within the pituitary. Although the hormones secreted from the pituitary have been well studied, comprehensive analyses of the pituitary proteome are limited. Pituitary proteomics is a field of postgenomic research that is crucial to understand human health and pituitary diseases. In this context, we report here a systematic proteomic profiling of human anterior pituitary gland (adenohypophysis) using high-resolution Fourier transform mass spectrometry. A total of 2164 proteins were identified in this study, of which 105 proteins were identified for the first time compared with high-throughput proteomic-based studies from human pituitary glands. In addition, we identified 480 proteins with secretory potential and 187 N-terminally acetylated proteins. These are the first region-specific data that could serve as a vital resource for further investigations on the physiological role of the human anterior pituitary glands and the proteins secreted by them. We anticipate that the identification of previously unknown proteins in the present study will accelerate biomedical research to decipher their role in functioning of the human anterior pituitary gland and associated human diseases. [ABSTRACT FROM AUTHOR]

In the present work, we synthesized La/Cu/Zr trimetallic nanoparticles (TNPs) by microwave method, which is applied as an effective nanophotocatalyst for the removal of a ampicillin antibiotic from aqueous media. The prepared nanomaterial was characterized by Fourier transform infrared (FTIR) spectroscopy, X-ray diffraction (XRD), scanning electron microscopy (SEM), and transmission electron microscopy (TEM). The experimental results showed that prepared nanoparticles have high photodegradation tendency for the removal of ampicillin antibiotic from the aqueous solution. The pseudo-first-order equation represents the better kinetics of the photocatalytic process. The feasibility of ampicillin antibiotic adsorption onto La/Cu/Zr TNPs was also studied and the results showed that the adsorption was supported with spontaneous photodegradation process. A photocatalytic degradation 86% of the antibiotic has been observed. [ABSTRACT FROM AUTHOR]

Iron molybdophosphate (FeMoPO) nanoparticles have been fabricated using simple co-precipitation method. The nanoparticles showed promising ion exchange nature with ion exchange capacity of 1 meq g − 1 .The synthesis on nanoparticles has been ascertained by characterizing the material using various techniques including Fourier transform infrared spectroscopy (FTIR) scanning electron microscopy (SEM) and transmission electron microscopy (TEM). To investigate the ion exchange behavior of FeMoPO nanoparticles its physicochemical properties has been studied in detail such as thermal stability, pH titrations, and elution behavior. FeMoPO nanoparticles have been explored as potential candidature for photocatalytic remediation of malachite green (MG) dye from aqueous system. It has been observed that FeMoPO nanoparticles efficiently photodegraded 77% of hazardous MG dye in 5 h of photo-exposure. [ABSTRACT FROM AUTHOR]

Abstract: A newly synthesized chalcone, Ethyl 4-[3-(2-chloro-phenyl)-acryloyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (ECPADMPC) has been characterized by 1H NMR, 13C NMR, UV–Vis, FT-IR, Mass spectroscopy and elemental analysis. Quantum chemical calculations have been performed by DFT level of theory using B3LYP functional and 6-31G(d,p) as basis set. The time dependent density functional theory (TD-DFT) is used to find the various electronic transitions within molecule. A combined theoretical and experimental wavenumber analysis confirms the existence of dimer. Topological parameters-electron density (ρ BCP), Laplacian of electron density (▿2 ρ BCP), energetic parameters-kinetic electron energy density (G BCP), potential electron density (V BCP) and the total electron energy density (H BCP) at the bond critical points (BCP) have been analyzed by ‘Atoms in molecules’ AIM theory in detail. The intermolecular hydrogen bond energy of dimer is calculated as −12.3kcal/mol using AIM calculations. AIM ellipticity analysis is carried out to confirm the presence of resonance assisted intermolecular hydrogen bonds in stabilization of dimer. The analysis clearly depicts the presence of different kind of interactions in dimer. This dimer may work as model system to understand the H-bonding interaction in biomolecules. The local reactivity descriptor analysis is performed to find the reactive sites within molecule. [Copyright &y& Elsevier]