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3-chloro-2-{(2Z)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl}pyridine (HL) was prepared and its structure elucidated by LC/MS-MS, 1H and 13C-NMR, UV-Vis, elemental analysis, FT-Raman and FT-IR. All theoretical calculations and optimized geometry were obtained from the 6-31G(d,p) basis set calculations. Calculated and scaled data of the molecule were compared with the observed FT-Raman and FT-IR spectroscopic data. The theoretical chemical shifts of the HL were performed in chloroform by using the same level with the GIAO method. The UV-Vis analyses of the HL were carried out at three different concentrations in chloroform and ethanol solvents and between 240-440 nm; the calculations of UV-Vis spectra analyses were performed via the TD-DFT method. The charge transfer and hyperconjugative and conjugative interactions were analyzed using the NBO analysis. Furthermore, frontier molecular orbitals (FMOs) and molecular electrostatic potential (MEP) were also measured using the same method. This work provides a comprehensive electronic properties, vibration analysis and structural information of the title compund.

Spectroscopic characterization of (2R)-2-acetamido-N-benzyl-3-methoxy propanamide was carried out. Experimental results of FT-IR and FT Raman were compared to the computational results obtained using DFT calculations. The complete vibrational assignment for wavenumbers were done using PED. Energy gap using HOMO-LUMO was obtained. Low electrophilicity index value of the title compound predicts its biologically active nature. The reactive sites were predicted using MEP plot. Stabilization energies and donor–acceptor interactions were studied using NBO analysis. Molecular docking studies was carried out to establish the potential of the chemical to act as an antineuropathic pain drug. The protein–ligand interactions for 2ILK protein with the title compound explains its ability to act as an antineuropathic pain drug.

The work aimed to explore the structure-property relations of 6-methoxy-2-naphthaldehyde (MN) and its second harmonic generation efficiency through spectroscopic characterization and quantum chemical computations. The structural characterization of the compound has been done by FT-IR, FT-Raman and its electronic transitions were observed through UV-vis excitation spectrum. The observed peak at 3335 cm − 1 corresponding to the hydrogen-bonded OH bond in the FT-IR spectrum of MN confirms the dimer formation through the aldehyde group. Hence, stacking dimer as well as dimer models through hydrogen bonds were proposed. The prominent bands in the observed UV-vis spectrum of MN are reproduced well using TD-DFT calculation. The quantum chemical calculation was performed to get insightful information on the structure at the atomic level. The quantum topological atoms in molecules were used to illustrate the molecular interactions in all the dimer models. Moreover, the Kurtz-Perry technique was employed to identify the molecule's efficiency as a second harmonic generator and the experimental results are validated through theoretical computations. The signal voltage of MN is about 54 mV and is 4.5 times greater than that of the KDP reference material.

The optimized parameters, the vibrational wavenumbers of 6-chloro-3-Pyridinecarbonitrile were determined by utilizing density functional method. Vibrational task of the molecule was finished by uti...

Experimental and theoretical investigations on the molecular structure, electronic and vibrational characteristics of 2-ethoxy-4-(pyridine-2yliminomethyl)-phenol (2E4P2P) were presented. The vibrat...

The identification of coloring substances is a relevant task in the field of conservation and restoration, but it can be challenging as in real samples the target analytes are inserted in a very complex matrix made of binders and additives. Understanding this concept is fundamental for upper-division undergraduate students interested in conservation science; therefore, this laboratory experiment aims to make students aware of this problem and leads them to develop a simple protocol combining two spectroscopic techniques, FT-IR and FT-Raman, and basic chemical treatments to overcome this difficulty. The case of the two quinacridone pigments, PR122 and PV19, is presented and discussed, although the same approach can be extended to other commercially available organic pigments.

The structural geometry, electronic and reactivity characteristics, vibrational assignments and the fundamental modes of 6-methylcoumarin have been carried out. The effect of methyl group on the pyrone skeletal vibrations was also discussed. The experimental vibrational frequencies were compared with the wavenumbers obtained theoretically from the B3LYP method employing the high level 6-311++G** and cc-pVTZ basis sets. Frontier molecular orbital (FMO) energy and the LUMO-HOMO energy gap was measured. The atomic charges and the bond properties were examined by natural bond orbital analysis. The hydrogen and carbon environment were examined by NMR spectra. The nuclophilic, electrophilic and free radical attacking sites of 6-methylcoumarin were also analyzed.

This work presents the characterization of 3-Chlorophenyl boronic acid by quantum chemical calculations and spectral techniques. The spectroscopic properties were investigated by Fourier transform infrared, Fourier transform Raman, and ultra violet visible techniques. The experimental infrared and Raman spectra were obtained in the region 4000–400cm−1 and 4000 − 100 cm−1, respectively. The optimized molecular geometry, the vibrational wavenumbers, the infrared intensities, and Raman scattering were calculated using density functional theory. The calculated highest occupied molecular orbital and lowest unoccupied molecular orbital with frontier orbital gap were presented is 5.768 eV. To study donor and acceptor interactions, natural bond orbital analysis was performed with large stabilization energy of the 172.12, 192.56 kcal/mol. Molecular electrostatic potential was calculated for the title compound to predict the reactive sites for electrophilic attract at O8 and O9. Nonlinear optical behavior in terms of the first-order hyperpolarizability and dipole moment 1.6258 D and it was higher than that of Urea were calculated. Molecular docking was carried out with different proteins using the PatchDock method show that the molecule has inhibitory activity against these receptors

In this work, the FT-Raman and FTIR spectra of synthesized molecules, 2-amino-3-pyridine carboxaldehyde (APC) and Cu(II) complex of 2-amino-3-pyridine carboxaldehyde (Cu(II)APC) were characterized ...

This work present the FT-IR and FT-Raman spectra of 2-[(2,3-dimethylphenyl)amino]benzoic acid [2DPABA] have been recorded and analyzed. All the theoretical parameters in this work have been calcula...

The geometry of 3-trifluoromethylphenylchloroformate (FMPCF) was optimized with B3LYP method using 6–311++G** and cc–pVTZ basis sets. The molecular structural parameters and thermodynamic properties of the compound have been determined. The vibrational frequencies of the fundamental modes of the compound have been precisely assigned, analyzed and the theoretical results were compared with the experimental data. The energies of important molecular orbitals of the compound are also evaluated from DFT method. The Frontier orbital energy gap (ELUMO–EHOMO) is found to be 6.2143 eV. The extreme limits of the electrostatic potential is +8.301e × 10–3 to –8.301e × 10–3 while the total electron density spreads between +3.835e × 10–2 to –3.835e × 10–2. 1H NMR and 13C NMR chemical shifts are measured and compared with their gauge independent atomic orbital (GIAO) calculated values. The n(O7) →π*(C13–O14) and π(C1–C6) →π*(C2–C3) transitions are best stablized with 48.40 and 21.03 kcal mol–1, respectively. In 3-trifluoromethylphenylchloroformate, the atoms C13 is favourable for electrophilic attack. The atoms C2 and C8 are more favourable for nucleophilic attack. The dual descriptors (Δfk, Δsk and Δωk) revealed that the order of nucleophilic attack is C1 > C4 > C2 > C8 > C5. Thus, the present investigation provides complete structure, vibrations and reactivity characteristics of the compound.

Objectives The mechanism of β-amyloid (Aβ) formation, aggregation in AlCl3 induced AD in hippocampus rat model brain tissue, the curative and the protective effects of Lepidium sativum (LS) water extract were assessed after 8 weeks by FT-Raman spectroscopy and animal behaviour test. Materials and methods Adult male Albino Wistar rat were divided into; control, AD, curative, protective, and LS groups (n = 20). For statistical analysis, the comparison and the significant differences between the Raman spectral data among the tested groups, Hierarchical Cluster Analysis (HCA) was carried. Results HCA segregate strongly between all groups under investigation. However, it clustered control & Curative group in one side and AlCl3, Protective group and LS group on the other side. Raman decomposed amide I band showed a great variation in the percentage area of the sub-bands between the control & AlCl3 group and between all LS treated groups & AlCl3 group. The significant variations were precisely in the α-helix, parallel and antiparallel Aβ-sheets and random coil structure. We report that LS treatment not only reversed and decreased the amount of the misfolded protein developed after AlCl3 administration for 8 weeks, but also restored the behaviour attitude decreased significantly in AlCl3 group compared to the control and unexpectedly in protective group in animal behaviour test. Conclusion This study gave a promising highlight on the therapeutic uses of LS that can manage Aβ formation and protein re-naturation on AD rat model.

Spectroscopic properties of 4‑hydroxy carbazole have been characterized by analytical spectroscopic techniques with help of high level quantum chemical calculations. For the structural confirmation and to gain better insight on 4‑hydroxy carbazole, the structural properties, vibrational assignments, chemical shifts, electronic properties and other molecular parameters were determined and comprehensively discussed. The molecular electrostatic potential surfaces (MESP) have been generated to isolate the reactive sites for electron rich and electron poor regions in this compound, and additionally confirmed with Mullikan atomic charge distribution analysis. The obtained experimental and theoretical results show an excellent correlation to confirm the molecular structure of 4‑hydroxy carbazole.

CsgA is an aggregating protein from bacterial biofilms, representing a class of functional amyloids. Its amyloid propensity is defined by five fragments (R1–R5) of the sequence, representing non-perfect repeats. Gate-keeper amino acid residues, specific to each fragment, define the fragment’s propensity for self-aggregation and aggregating characteristics of the whole protein. We study the self-aggregation and secondary structures of the repeat fragments of Salmonella enterica and Escherichia coli and comparatively analyze their potential effects on these proteins in a bacterial biofilm. Using bioinformatics predictors, ATR-FTIR and FT-Raman spectroscopy techniques, circular dichroism, and transmission electron microscopy, we confirmed self-aggregation of R1, R3, R5 fragments, as previously reported for Escherichia coli, however, with different temporal characteristics for each species. We also observed aggregation propensities of R4 fragment of Salmonella enterica that is different than that of Escherichia coli. Our studies showed that amyloid structures of CsgA repeats are more easily formed and more durable in Salmonella enterica than those in Escherichia coli.

It is well-known fact that the supermolecular structure of museum textiles changes during aging and biodeterioration. These structural changes can be observed by different spectroscopic methods such as FT-IR, FT-Raman, and dispersive Raman spectroscopy. The purpose of the presented research is to present the usability of FT-Raman spectroscopy method for the analysis of the cellulose structure of the biodeteriorated historical textile fibers. Although historical textiles have already been analyzed using FT-Raman spectroscopy the method has been rarely used to analyze the changes of supermolecular structure of the biodeteriorated historical textiles attacked by microorganisms. In the research, cellulose textile samples from different museums and religious institutions were analyzed. Contemporary and historical cellulose textiles were scanned by FT-Raman spectra of reference and compared to determine the supermolecular cellulose fiber structure of each material. It has been shown that structural changes such as depolymerization and crystallinity changes can be detected using FT-Raman spectroscopy. The supermolecular changes of the cellulose fiber structure have been detected in biodeteriorated as well as in historical objects not infected by microorganisms. In the spectra of biodeteriorated objects, more intensive changes of spectral features were observed compared to spectra of non-infected samples. The changes were more pronounced at the museum objects made of flax. It can be concluded that biodeterioration causes more intensive structural changes than aging. On the basis of the research work, it has been shown that FT-Raman spectroscopy method can be used for the analysis of supermolecular structure changes of cellulose textiles.

Organic arylidene crystal of 2,6-bis(2,6-dichloro benzylidene)cyclohexanone was synthesized by Claissen-Schmidt condensation reaction. Crystals were grown by slow evaporation technique by u...

The research exploration will comprise of investigating the molecular structure, vibrational assignments, bonding and anti-bonding nature, nonlinear optical, electronic and thermodynamic nature of the molecule. The research is conducted at two levels: First level employs the spectroscopic techniques - FT-IR, FT-Raman and UV–Vis characterizing techniques; at second level the data attained experimentally is analyzed through theoretical methods using and Density Function Theories which involves the basic principle of solving the Schrodinger equation for many body systems. A comparison is drawn between the two levels and discussed. The probability of the title molecule being bio-active theoretically proved by the electrophilicity index leads to further property analyzes of the molecule. The target molecule is found to fit well with Centromere associated protein inhibitor using molecular docking techniques. Higher basis set 6-311++G(d,p) is used to attain results more concurrent to the experimental data. The results of the organic amine 2, 4 Dibromoaniline is analyzed and discussed.

The anti-Candida agent, ({(E)-[3-(1H-imidazol-1-yl)-1-phenylpropylidene]amnio}oxy(4-nitropheny) methanone (IPAONM), was subjected to comprehensive spectroscopic (FT-IR, FT-Raman, UV–Vis 1H and 13C NMR) characterization as well as Hartree Fock and density functional theory computation studies. The selected optimized geometric bond lengths and bond angles of the IPAONM molecule were compared with the experimental values. The calculated wavenumbers have been scaled and compared with the experimental spectra. Mulliken charges and natural bond orbital analysis of the title molecule were calculated and interpreted. The energy and oscillator strengths of the IPAONM molecule were calculated by time-dependent density functional theory (TD-DFT). In addition, frontier molecular orbitals and molecular electrostatic potential diagram of the title compound were computed and analyzed. A study on the electronic properties, such as HOMO, HOMO-1, LUMO and LUMO+1 energies was carried out using TD-DFT approach. The 1H and 13C NMR chemical shift values of the title compound were calculated by the gauge independent atomic orbital method and compared with the experimental results.

Sensing ability of caffeine interaction with Phe-Phe annotates (PNTs), is presented (Govindhan et al., 2017; Karthikeyan et al., 2014; Tavagnacco et al., 2013; Kennedy et al., 2011; Wang et al., 2017) [1–5] in this data set. Investigation of synthesized caffeine carrying peptide nanotubes are carried out by FT-Raman spectral analysis and high resolution transmission electron microscopy (HR-TEM). Particle size of the caffeine loaded PNTs is < 40 nm. The FT-Raman spectrum signals are enhanced in the region of 400–1700 cm−1. These data are ideal tool for the applications like biosensing and drug delivery research (DDS)., Graphical abstract fx1

Photostability studies of drugs and drug products are an integral part of the product development process in the pharmaceutical industry. These studies are carried out to ensure quality, efficacy and safety of the formulated products during manufacture, storage and use. In this investigation, a novel spectroscopic approach has been adopted by employing the FTIR-ATR and UV/Visible techniques to detect the photochemical reactions of the drug Doxofylline, chemically designated as 7-(1, 3 dioxolane-2-yl methyl) theophylline, in its raw (pure) form. Significant changes were observed in terms of optical density of the absorption bands and a satisfactory analysis has been performed using ANOVA Statistics. It highlights the role of the photochemistry of drugs with respect to its spectral profiles and also explains photo physical processes. In addition; the drug compatibility study was also undertaken by using FTIR-ATR technique which indicated that there were no interactions occurring between the raw sample of the drug and the excipients used in the preparation of the pharmaceutical formulation. With this, UV-visible spectroscopic method was validated for the quantitative estimation of Doxofylline in pharmaceutical dosage forms and was performed with λmax at 274nm. Calibration curves were linear between the concentration range 10-50μg/ml. The various parameters such as linearity, precision, accuracy, recovery and specificity were studied according to ICH guidelines (Ahmed et al., 2016; Jain et al., 2011; ICH, 1996).

An important step in the conservation of old paper documents is the analysis of both the medium and the ink, in an attempt first to determine the extent of deterioration and degradation and then to choose the best preservation and restoration solutions. Our paper focuses on the analysis of three old documents displayed at the ‘Poni-Cernătescu’ Museum in Iaşi City, Romania by optical microscopy (OM), scanning electron microscopy and energy dispersive X-ray spectroscopy (SEM-EDX), micro-FTIR spectroscopy and FT-Raman. Thus, the morphology and chemical composition of the paper media and the type of ink, as well as the cellulose crystallinity index were determined. PCA (Principal Component Analysis) was also used while relying on spectra collected by FTIR spectroscopy. We were able to determine the extent of degradation of the documents by corroborating all these findings.

The structural and various spectroscopic parameter were determined by using quantum mechanical calculation for Indole-3-carboxylic acid (I3CA) molecule by B3LYP/6–311++G (d, p) method in this work. The optimized geometrical parameters were compared with XRD data. The spectral studies I3CA molecule were adopted by FT-IR, FT-Raman recorded 4000–400 cm−1 and 3500–50 cm−1. The recorded and calculated wavenumber are found to be good agreement. The UV–Vis absorption spectrum was recorded in the range of 200–600 nm. The charge transfer in the molecule is deeply analyzed by using NBO approach. Intermolecular interaction of the 13CA molecule is analyzed using Hirshfeld surface and finger print analysis. The I3CA has been screened to anti-microbial activity and found to exhibit anti-bacterial effects. Molecular docking results suggest that I3CA may exhibit inhibitory activity against different cancer protein.

Fourier transform infrared (FT-IR) and FT-Raman spectra of 1-acetyl-1H-indole-2,3-dione (N-acetylisatin) were recorded in the solid phase and analyzed. The molecular geometry, vibrational frequencies, infrared intensities, Raman activities and atomic charges were calculated using density functional theory (DFT/B3LYP) calculations with a standard 6-311++G(d,p) basis set. The fundamental vibrational modes of N-acetylisatin were analyzed and fully assigned with the aid of the recorded FT-IR and FT-Raman spectra. The simulated FT-IR and FT-Raman spectra showed good agreement with the experimental spectra. The stability of the molecule, arising from hyper-conjugative interactions and charge delocalization, was analyzed using natural bond orbital (NBO) analysis. The dipole moment (µ), polarization (α) and hyperpolarization (β) values of N-acetylisatin were also computed. The potential energy distribution (PED) was computed for the assignment of unambiguous vibrational fundamental modes. The HOMO and LUMO energy gap illustrated the chemical activity of N-acetylisatin. The energy and oscillator strength were calculated by DFT. Gauge–including atomic orbital NMR (1H and 13C) chemical shift calculations were performed and compared with the experimental values. Thermodynamic properties (heat capacity, entropy and enthalpy) of the compound at different temperatures were also calculated.

A combined experimental and theoretical study on molecular and vibrational structure of E-N¢ (ICINH) had been carried out. The FTIR, FT-Raman and UV-Vis spectra of ICINH were recorded in the solid phase. The optimized geometry was calculated by B3LYP method with 6-311++G(d,p) level of basis set. The harmonic vibrational frequencies, IR intensities and Raman scattering activities of the title compound were calculated at same level of theory. The scaled theoretical wavenumber showed very good agreement with the experimental values. The mulliken charges and thermodynamic functions of the ICINH were also performed at same level of theory. NLO and a study on the electronic properties such as excitation energies and wavelength, were performed by TD-DFT approach. HOMO–LUMO energy gap was also calculated and interpreted.

The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of N-[(4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide have been investigated experimentally and theoretically using Gaussian09 software package. Potential energy distribution of normal modes of vibrations was done using GAR2PED program. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. From the NBO analysis it is evident that the increased electron density at the nitrogen and carbon atoms leads to the elongation of their respective bond lengths and a lowering of their corresponding stretching wavenumbers. The calculated geometrical parameters are in agreement with that of similar derivatives. The calculated first hyperpolarizability is high and the calculated data suggest an extended π-electron delocalization over the pyrazine ring and carboxamide moiety which is responsible for the nonlinearity of the molecule.

This work is aimed at providing physical insights about the interactions of cations, anion, and ion pairs of four imidazolium-based ionic liquids of $$\left[ {{\text{C}}_{\text{n}} {\text{mim}}} \right]\left[ {{\text{NTF}}_{2} } \right]$$ with varying alkyl chain lengths (n = 2, 4, 6, and 8) using both DFT calculations and vibrational spectroscopic measurements (IR absorption and Raman scattering) in the mid- and far regions. The calculated Mulliken charge distributions of $$\left[ {{\text{C}}_{\text{n}} {\text{mim}}} \right]\left[ {{\text{NTF}}_{2} } \right]$$ ion pairs indicate that hydrogen-bonding interactions between oxygen and nitrogen atoms (more negative charge) on $$\left[ {{\text{NTF}}_{2} } \right]^{ - }$$ anion and the hydrogen atoms (more positive charge) on the imidazolium ring play a dominating role in the formation of ion pair. Thirteen stable conformers of $$\left[ {{\text{C}}_{2} {\text{mim}}} \right]\left[ {{\text{NTF}}_{2} } \right]$$ were optimized. According to our results, the strongest and weakest hydrogen bonds were existing in $$\left[ {{\text{C}}_{2} {\text{mim}}} \right]\left[ {{\text{NTF}}_{2} } \right]$$ and $$\left[ {{\text{C}}_{8} {\text{mim}}} \right]\left[ {{\text{NTF}}_{2} } \right]$$ , respectively. A redshift of 290, 262, 258, and 257 cm−1 has been observed for cations involving $$\left[ {{\text{C}}_{2} {\text{mim}}} \right]^{ + }$$ , $$\left[ {{\text{C}}_{4} {\text{mim}}} \right]^{ + }$$ , $$\left[ {{\text{C}}_{6} {\text{mim}}} \right]^{ + }$$ , and stretching vibrations of $${\text{C}}12{-}{\text{H}}3$$ , respectively. By increasing the chain length, the strength of hydrogen bonds decreases as a result of $${\text{C}}12{-}{\text{H}}3$$ bond elongation and less changes are observed in stretching vibrations of $${\text{C}}12{-}{\text{H}}3$$ compared to the free cations. To the best of our knowledge, this research is the first work which reports the far-IR of $$\left[ {{\text{C}}_{4} {\text{mim}}} \right]\left[ {{\text{NTF}}_{2} } \right]$$ , $$\left[ {{\text{C}}_{6} {\text{mim}}} \right]\left[ {{\text{NTF}}_{2} } \right]$$ , and $$\left[ {{\text{C}}_{8} {\text{mim}}} \right]\left[ {{\text{NTF}}_{2} } \right]$$ and the mid-IR of $$\left[ {{\text{C}}_{8} {\text{mim}}} \right]\left[ {{\text{NTF}}_{2} } \right]$$ .

FT-IR and FT-Raman spectra of 2,2′-bipyridine-3,3′-dicarboxylic acid (B3DA), 2,2′-bipyridine-4,4′-dicarboxylic acid (B4DA) and 2,2′-bipyridine-5,5′-dicarboxylic acid (B5DA) were recorded and analysed. The quantum chemical calculations of the title compounds begin with barrier potentials at different rotation angles around the C–C′ and C–Cα bonds in order to arrive conformation of lowest energy using DFT employing B3LYP functional with 6-311++G(d,p) basis set. This confirmation was further optimised to get the global minimum geometry. The vibrational frequencies along with IR, Raman intensities were computed, the rms error between observed and calculated frequencies were 11.2 cm−1, 10.2 cm−1 and 12.2 cm−1 for B3DA, B4DA, and B5DA. An 87-element modified valence force field is derived by solving the inverse vibrational problem using Wilson’s GF matrix method. This force field is refined using 163 observed fundamentals employing in overlay least-squares technique. The average error between computed and experimental frequencies was found as 12.85 cm−1 using potential energy distribution (PED) and eigenvectors. By using the gauge-independent atomic orbital (GIAO) method calculate the 1H and 13C NMR chemical shifts of the molecules and compared with experimental results. The first-order hyperpolarisability, HOMO and LUMO energies, molecular electrostatic potential (MESP) and natural orbital analysis (NBO) of titled compounds were evaluated using DFT.

Benzonitrile is a phenyl cyanide compound which is derived mainly from benzoic acid reaction with lead thiocynate by heating. Benzonitrile is used as a solvent and chemical intermediate for synthes...

The present study assessed the suitability of an FT-Raman method previously developed in our laboratory to predict the digestibility of crude protein (CP) in feather meals (FeMs) fed to rainbow trout (Oncorhynchus mykiss). Since we have already demonstrated that this FT-Raman method could efficiently predict the digestibility of CP in FeMs fed to broiler chickens, we decided to assess the suitability of this method in rainbow trout nutrition. A digestibility trial was conducted to assess the apparent digestibility coefficient (ADC) of CP in 7 FeMs of different origins in rainbow trout. Levels of disulphide conformers trans-gauche-trans (SStgt), gauche-gauche-trans (SSggt) and gauche-gauche-gauche (SSggg) in the 7 FeMs were studied by means of FT-Raman spectroscopy. Values of ADC were regressed against disulphide conformers to determine the presence of linear and quadratic correlations. The ADC of CP in the FeMs ranged from 0.64 to 0.71. Significant (P This study indicated that the ileal digestibility of CP in FeM may be affected by SStgt levels, which can be used as predictors of ADC of CP in FeMs fed to rainbow trout.

Spectroscopic properties of syringaldehyde have been investigated by FT-IR, FT-Raman and NMR analytical techniques with help of high level quantum chemical calculations. The vibration spectra of syringaldehyde were recorded in the mid IR region. The 1H and 13C NMR spectra were recorded in CDCl3 solvent at base frequencies of 400 MHz for 1H and 100 MHz for 13C nuclei. Besides, the Hirshfeld surface, mulliken charge distribution, MESP and thermodynamical parameters have been investigated to attain deep insight on molecular properties of syringaldehyde. The obtained experimental and theoretical findings show complete agreement, thereby to confirm the molecular structure of syringaldehyde.

The FT-IR and FT-Raman spectra of (E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one were recorded and analyzed experimentally and theoretically. The observed experimental and theoretical wavenumbers were assigned using potential energy distribution. The NLO properties were evaluated by the determination of first and second hyperpolarizabilities of the title compound. From the frontier molecular orbital study, the HOMO centers over the entire molecule except the methyl groups, while the LUMO is over the entire molecule except the CH2 group with the dioxole ring and one of the methyl groups. From the MEP plot, it is evident that the negative region covers the carbonyl and C=C groups and the positive region is over CH2 groups. The Fukui functions are also reported. The calculated geometrical parameters are in agreement with the XRD results. From the molecular docking study, the docked ligand title compound forms a stable complex with the androgen receptor and gives a binding affinity value of -8.1 kcal/mol and the results suggest that the compound might exhibit inhibitory activity against androgen receptor. (C) 2016 Elsevier B.V. All rights reserved.

FT-Raman spectroscopy was used in the chemical analysis of ecstasy tablets seized in the State of Sao Paulo (Brazil) and GC–MS was used as confirmatory technique. The main purpose was to obtain information about the drug source or distribution routes, as well as to access the potential health risks for users from their chemical composition. Previous works have shown that only ca. 45% of the ecstasy tablet seized in Sao Paulo contained 3,4-methylenedioxymethamphetamine (MDMA or 1-(1,3-benzodioxol-5-yl)- N -methylpropan-2-amine); however, in the spectra reported here no MDMA was identified. Caffeine, methorphan (dextromethorphan), a βk-MDMA analog and clobenzorex were detected instead; clobenzorex was identified in orange tablets that also contained an unknown chemical compound with unassigned Raman bands, which was not detected by GC–MS. An identification of the chemical compounds present in red tablets was not possible by matching the band positions to any of the possibilities considered, including pharmaceuticals. The residue left after methanol dissolution was analyzed by FT-Raman spectroscopy, and titanium dioxide (anatase), starch and microcrystalline cellulose were identified.

Two new compounds namely 2-formyl-4-(phenyldiazenyl)phenyl methyl carbonate (FPMC) and 4-((4-chlorophenyl) diazenyl)-2-formylphenyl methyl carbonate (CFPMC) have been synthesized and have characterized using FT-IR, FT-Raman, 1H and 13C NMR techniques. Computational optimization studies have been carried out using Hatree–Fock (HF) and Density Functional Theory (DFT–B3LYP) methods with 6–31+G(d, p) basis set of Gaussian 09W software. The stable configuration of the title compounds were achieved theoretically by potential energy surface scan analysis. The complete vibrational assignments were performed on the basis of total energy distribution (TED) and natural bonding orbital (NBO) have been studied. Various parameters such as EHOMO, ELUMO,total energy, dipole moment, polarizability, first order hyperpolarizability, zero–point vibrational energy as well as thermal properties were analyzed and reported for the title compounds.

Seven human urinary stones were collected from urinary bladders of patients hailing from Istanbul, Turkey. Their XRD, EDX, FT-IR and FT-Raman spectra as well as SEM images have been recorded to determine their chemical compositions, morphologies, crystal structures, and crystallite sizes. XRD and vibrational (FT-IR and FT-Raman) analyses indicate that six out of the seven stones have identical contents. The ratios of organic and inorganic contents of the stones have been determined by their thermogravimetric analyses. The stones have been found to contain calcium oxalate monohydrate and apatite as the major components.

FT-Raman spectroscopy has been explored as a quick screening method to evaluate the presence of lactose and identify milk powder samples adulterated with maltodextrin (2.5–50% w/w). Raman measurements can easily differentiate samples of milk powder, without the need for sample preparation, while traditional quality control methods, including high performance liquid chromatography, are cumbersome and slow. FT-Raman spectra were obtained from samples of whole lactose and low-lactose milk powder, both without and with addition of maltodextrin. Differences were observed between the spectra involved in identifying samples with low lactose content, as well as adulterated samples. Exploratory data analysis using Raman spectroscopy and multivariate analysis was also developed to classify samples with PCA and PLS-DA. The PLS-DA models obtained allowed to correctly classify all samples. These results demonstrate the utility of FT-Raman spectroscopy in combination with chemometrics to infer about the quality of milk powder.

The potential of FT-NIR and FT-Raman spectroscopies to characterise the gum applied on the backside of ancient stamps was investigated for the first time. This represents a very critical issue for the collectors' market, since gum conditions heavily influence stamp quotations, and fraudulent application of synthetic gum onto damaged stamp backsides to increase their desirability is a well-documented practice. Spectral data were processed by exploratory pattern recognition tools. In particular, application of principal component analysis (PCA) revealed that both of the spectroscopic techniques provide information useful to characterise stamp gum. Examination of PCA loadings and their chemical interpretation confirmed the robustness of the outcomes. Fusion of FT-NIR and FT-Raman spectral data was performed, following both a low-level and a mid-level procedure. The results were critically compared with those obtained separately for the two spectroscopic techniques.

The present work reports a simple coprecipitation adapted method for the synthesis of stable Ce substituted to Ca hydroxyapatite (HAp) nanoparticles. The structural and morphological properties of Ce doped hydroxyapatite (Ce:HAp) were characterized by X-ray diffraction (XRD), Transmission Electron Microscopy (TEM), Scanning Electron Microscopy (SEM) and Energy Dispersive X-ray analysis (EDAX). The optical properties of Ce doped hydroxyapatite were also investigated using Fourier Transform Infrared (FTIR) spectroscopy, FT Raman spectroscopy and photoluminescence analysis. The results of the XRD studies revealed the progressive increase in the a- and c-axes with increasing of Ce concentrations. In the FTIR studies of Ce:HAp powders a similar structure to hydroxyapatite was observed. IR and Raman wavenumbers and the peak strength of the bands associated to the P-O and O-H bonds decreases progressively with the increase of Ce concentration. All the emission maxima could be attributed to the 5d-4f transitions of Ce ions. The displacement of maximum emission bands with the increase of Cerium in the samples is in agreement with the results obtained by XRD studies. The Ce:HAp samples with xCe =0.03 and 0.05 exhibited significant antibacterial activity against Staphylococcus aureus ATCC 6538 and E. coli 714 bacterial strains compared to Ce:HAp samples with xCe =0 (pure HAp) and 0.01.

FT-IR and FT-Raman spectra of 1-hydroxy-4,5,8-tris(4-methoxyphenyl)anthraquinone were recorded and analyzed. The vibrational wavenumbers were computed using DFT quantum chemical calculations. The data obtained from wavenumber calculations were used to assign the vibrational bands obtained experimentally. A detailed molecular picture of the title compound and its interactions were obtained from NBO analysis. From the MEP plot it is clear that the negative electrostatic potential regions are mainly localized over carbonyl group. There is some evidence of a region of negative electrostatic potential due to π-electron density of the benzo groups. Molecular docking study shows that methoxy groups attached to the phenyl rings and hydroxyl group are crucial for binding and the title compound might exhibit inhibitory activity against PI3K and may act as an anti-neoplastic agent.

The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 2-[(E)-2-(2-bromophenyl)ethenyl]quinoline-6-carboxylic acid have been investigated experimentally and theoretically using Gaussian09 software package. Potential energy distribution of the normal modes of vibrations was done using GAR2PED program. H-1 NMR chemical shifts calculations were carried out by using B3LYP functional with SDD basis set. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. MEP was performed by the DFT method and the predicted infrared intensities and Raman activities have also been reported. The calculated geometrical parameters are in agreement with that of similar derivatives. The title compound forms a stable complex with PknB as is evident from the binding affinity values and the molecular docking results suggest that the compound might exhibit inhibitory activity against PknB and this may result in development of new anti-tuberculostic agents. (C) 2015 Elsevier B.V. All rights reserved.