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Abstract: The detection of nucleic acid bases in carbonaceous meteorites suggests that their formation and survival is possible outside of the Earth. Small N-heterocycles, including pyrimidine, purines and nucleobases, have been extensively sought in the interstellar medium. It has been suggested theoretically that reactions between some interstellar molecules may lead to the formation of cytosine, uracil and thymine though these processes involve significantly high potential barriers. We attempted therefore to use quantum chemical techniques to explore if cytosine can possibly form in the interstellar space by radical–radical and radical-molecule interaction schemes, both in the gas phase and in the grains, through barrier-less or low barrier pathways. Results of DFT calculations for the formation of cytosine starting from some of the simple molecules and radicals detected in the interstellar space are being reported. Global and local descriptors such as molecular hardness, softness and electrophilicity, and condensed Fukui functions and local philicity indices were used to understand the mechanistic aspects of chemical reaction. The presence and nature of weak bonds in the molecules and transition states formed during the reaction process have been ascertained using Bader’s quantum theory of atoms in molecules (QTAIMs). Two exothermic reaction pathways starting from propynylidyne (CCCH) and cyanoacetylene (HCCCN), respectively, have been identified. While the first reaction path is found to be totally exothermic, it involves a barrier of 12.5kcal/mol in the gas phase against the lowest value of about 32kcal/mol reported in the literature. The second path is both exothermic and barrier-less. The later has, therefore, a greater probability of occurrence in the cold interstellar clouds (10–50K). [Copyright &y& Elsevier]

Abstract: The results of structural studies and detailed harmonic and anharmonic vibrational analysis on two hydrogen cyanide (HCN) tetramers diaminomaleonitrile (DAMN) and diaminofumaronitrile (DAFN), which are important molecules for understanding the chemistry of interstellar space and nitrile rich environments, are being reported on the basis of density functional theory using second-order perturbation theory. Both the molecules are found to have C1 symmetry. While all the heavy atoms of DAMN lie in the same plane (maximum deviation 6°), the two nitrogen atoms in DAFN are out of plane by about 15°. The two amino groups are tetrahedral and do not have significant bond angle anisotropy. Detailed conformational studies are reported on the two molecules and their possible rotational isomers are identified. Complete vibrational analysis based on harmonic and anharmonic frequencies, intensity of infrared and activity of Raman bands and potential energy distribution over the internal coordinates has been provided for the two molecules. Affect of hydrogen bonding on molecular geometry and frequencies of the N modes has been studied by calculations on the dimers of the two molecules. A close agreement has been observed between the experimental and calculated frequencies. Vibrational–rotational constants such as rotational constants in the ground vibrational state (A 0, B 0, C 0) and the effective rotational constants (A e, B e and C e), including terms due to quartic centrifugal distortion constants, rotation–vibration coupling constants, Wilson and Nielsen''s centrifugal distortion constants have been calculated using B3LYP and B97-1 functionals and 6-31G**, 6-311+G** and TZVP basis sets. [Copyright &y& Elsevier]

Abstract: A systematic study has been conducted on the geometrical and electronic structure, heliomeric conformations of a series of 8-oxa[5]helicenes based on density functional theory (DFT) computations. A complete vibrational analysis has also been attempted for one of the 8-oxa[5]helicenes (molecule 5) on the basis of experimental infrared spectra in the far and mid infrared regions (60–3100cm−1) and density functional theory computations using B3LYP/6-31G** method characteristic bands of the molecule identified. The approximate mean plane angle between the terminal rings A and E in the presently studied molecules are found to have values between 48.64° and 59.46°. This angle is much larger than the corresponding angle between the terminal rings in benzo[c]phenanthrene (∼27°) and partially reduced benzo[c]phenanthrene (34.6–46.0°) and indicates that the presence of oxygen-containing six-membered ring provides a greater helicity to the molecules. Detailed quantum chemical study on molecule 4 shows the existence of two enantiomeric forms M- and P- of almost equal energy separated by a potential barrier of 15.55kcal/mol. It is expected that similar 8-oxa[5]helicines (molecules 3, 5 and 6) may also exist in two enantiomeric forms. [Copyright &y& Elsevier]

Abstract: Experimental methods of infrared, Raman and electronic absorption spectroscopy and DFT calculations using B3LYP functionals and 6-31G** and 6-311++G** basis sets have been used to understand the structural and spectral characteristics of 2-pyranones, 6-phenyl-4-methylsulfanyl-2-oxo-2H-pyran and 6-phenyl-4-methylsulfanyl-2-oxo-2H-pyran-3-carbonitrile in the electronic ground (S0) and first excited (S1) states. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). Based on TD-DFT calculations using 6-31+G**5D basis set, an assignment of absorption peaks in the UV–VIS region has been suggested. The S1 state is found to be a 1(π,π*) state. A complete vibrational analysis has been attempted on the basis of experimental infrared and Raman spectra and calculated frequency and intensity of the vibrational bands and potential energy distribution over the internal coordinates. Characteristic vibrational bands of the 2-pyranone ring and methylsulfanyl and carbonyl groups have been identified. [Copyright &y& Elsevier]

Abstract: A systematic study has been conducted on the conformation, electronic structure and vibrational spectra of benzo[c]phenanthrene and some of its partially reduced derivatives by experimental infrared spectroscopic and quantum chemical techniques. Electrostatic potential surfaces have been mapped over the electron density isosurfaces to obtain information about the size, shape, charge density distribution and chemical reactivity of the molecules. Possibility of hydrogen–hydrogen bonding has been explored in all the molecules. Partial reduction of the aromatic rings in benzo[c]phenanthrene leads to considerable molecular distortion with the approximate mean angle between the terminal rings increasing from 27.3° to 46.0°. The distortion is unequally distributed near the aromatic and saturated rings; the latter absorbs most of strain due to flexibility of the rings. A complete vibrational analysis of the experimental infrared spectra has been reported on the basis of frequency and intensity of the vibrational bands and potential energy distribution over the internal coordinates and characteristic bands have been identified. [Copyright &y& Elsevier]

Abstract: Structural and spectral characteristics of ethyl 2-cyano-3-N,N-dimethyl amino acrylate have been studied by methods of X-ray crystallography, infrared spectroscopy and quantum chemistry. The compound crystallizes in monoclinic space group P21/n with unit cell parameters a =4.26(1)Å, b =11.16(1)Å, c =19.63(3)Å and β =95.5(1)°. The X-ray based three-dimensional structure analysis has been carried out by direct methods and fully refined. Density functional theory calculations for potential energy curves, optimized geometries and vibrational spectra have been carried out using 6-31G and 6-31G** basis sets and B3LYP functionals. These suggest the possibility of existence of two structural isomers for the molecule—a more stable s-cis and a less stable s-trans isomer, having enthalpy difference of 2.85kcal/mol. The optimized molecular geometry is in agreement with experimental geometry from X-ray analysis and suggests a preferential s-cis conformation for the molecule in the solid state. Based on experimental and theoretical studies, it may be concluded that the molecule has an almost planar conformation with the cyanide group also lying in the molecular plane; the deviation from planarity does not exceed 3°. The structure is stabilized by the presence of intra-molecular and inter-molecular interactions. [Copyright &y& Elsevier]

Abstract: The paper reports main results of a comprehensive study of the vibrational spectrum of ketene computed using second-order perturbation theory treatment based on quartic, cubic and semidiagonal quartic force constants. Two different models – a homogeneous model using the same density functionals and basis functions for the harmonic calculations and anharmonic corrections and a hybrid model in which the two parts of the calculation are conducted using different density functionals and basis sets – have been employed in the present calculations. Different DFT and CCSD methods and DZ and TZ extended basis sets involving diffuse and polarization functions have been used to calculate optimized and vibrationally averaged geometrical parameters, the harmonic and anharmonic vibrational frequencies and the spectroscopic constants such as anharmonicity constants, rotational constants, rotation–vibration coupling constants, Nielsen''s centrifugal distortion constants and Coriolis coupling constants. Homogeneous model is found to be superior to the hybrid model in several respects. Difficulties in the hybrid model may arise due to one of the following reasons: (a) the basic requirement that the geometry optimization and frequency calculations must be done at the same level of theory to have valid frequencies is not met in the hybrid model; (b) the molecular structure gets reoptimized at the low level for anharmonic corrections; (c) in addition, the perturbation could also diverge for the above reasons, particularly for the very low, very anharmonic terms where the harmonic approximation is not close enough to make the perturbation work. [Copyright &y& Elsevier]

Abstract: A detailed analysis of the vibrational spectra of carbonyl cyanide, diethynyl ketone and acetyl cyanide has been conducted in harmonic and anharmonic approximations. RHF, MP2 and density functional theory (DFT) methods with 6-311++G(2df,2p) basis sets and B3LYP functionals have been employed. Spectroscopic constants such as anharmonicity constants, rotational and centrifugal distortion constants, rotation–vibration coupling constants and Coriolis coupling coefficients have been calculated for each molecule and compared with the experimental data, where available. A close agreement between the calculated and experimental values of the spectroscopic constants has been obtained. Complete assignments have been provided to the fundamental bands, overtones and combination tones of the molecules. Density functional theory based anharmonic frequencies compare well with the experimental frequencies within ±18cm−1 on an average. RHF and MP2 methods, however, give much higher values for the frequencies that need scaling even in the anharmonic approximation. [Copyright &y& Elsevier]

Abstract: Ab initio quantum chemical and experimental spectroscopic studies in the infrared (4000–60cm−1) and UV spectral regions are being reported on 4-chloro-2,6-dimethylsulfanyl pyrimidine-5-carbonitrile and 4-chloro-2-methylsulfanyl-6-(2-thienyl) pyrimidine-5-carbonitrile. Optimized geometries, electronic charge distribution, dipole moments and three-dimensional molecular electrostatic potential surfaces have been obtained. These have been used to understand the structure and spectral characteristics of the two compounds. A complete assignment of vibrational spectra on the basis of DFT/6-311G** and electronic spectra on the basis of TD-DFT/6-31+G* 5D calculations have been attempted for the two molecules. [Copyright &y& Elsevier]

Rotational isomerism in methyl trans crotonate (MC) and its properties in the ground (S0) and first excited (S1) electronic states have been studied by spectroscopic and quantum chemical techniques such as Density Functional Theory (DFT) with B3LYP functionals and RHF using extended basis sets like 6-31G, 6-31G*, 6-31G** and 6-311+G**. Electron correlational corrections at Moller–Plesset MP2 level have been included in RHF calculations. The molecule was treated as a two-rotor system with the additional possibility of hindered rotation of the methyl group about C–O bond. Conformations in which the carbonyl and methoxy groups are in cis position are found to be most stable with the methyl group having staggered conformation relative to the carbonyl group. Plot of potential energy curves in the S0 and S1 states by RHF /6-31G based calculations indicates in each case the presence of two stable rotameric conformations, Cc and Tc separated by 0.645 and 1.653 kcal/mol, respectively. The former, in which the C&z.dbnd6;C and C&z.dbnd6;O bonds are in cis positions, is more stable than the latter, in which these bonds are in trans position. Electronic excitation is found to substantially reduce rotational barrier between the two conformers, making their inter-conversion in the S1 state easier. Fully optimized geometries of the two stable conformers in the S0 and S1 states are being reported by RHF/ 6-31G** and RHF/6-311+G** basis sets. Based on suitably scaled RHF/ 6-31G** and DFT/6-311G** calculations, assignments have been provided to the fundamental vibrational bands of both the Cc and Tc conformers in terms of frequency, form and intensity of vibrations and potential energy distribution across the symmetry coordinates in the S0 state. A complete interpretation of the electronic spectra of Cc and Tc conformers of MC in terms of nature, energy and intensity of electronic transitions has been provided on the basis of configuration interaction level calculations. [Copyright &y& Elsevier]

In order to understand conformational isomerism in methacryloyl bromide (MABR) in the ground (S0) and the first excited (S1) electronic states and to interpret the vibrational and electronic spectra of its conformers in the S0 state, quantum mechanical calculations using Density Functional Theory (DFT) and RHF methods with extended basis sets 6-31G, 6-31G** and 6-311+G(d,p) have been conducted. In RHF calculations, electron correlation effects have been included at the Møller–Plesset MP2 level. It is inferred that in both the electronic states the molecule may exist in two isomeric forms—s-trans and s-cis; the former being more stable than the later by about 1.629 kcal mol−1 in the S0 state and by about 2.218 kcal mol−1 in the S1 state. Electronic transition tends to increase the s-trans/s-cis and s-cis/s-trans, rotational barriers from 7.059 kcal mol−1 (2468.1 cm−1) and 5.428 kcal mol−1 (1897.8 cm−1) in S0 state to 23.594 kcal mol−1 (8249.4 cm−1) and 21.376 kcal mol−1 (7473.9 cm−1) in the S1 state. Completely optimized geometries of the two conformers in S0 state reveal that while there is no significant difference in their bond lengths, some of the bond angles associated with COBr group are appreciably different. Electronic excitation tends to change both the bond lengths and bond angles. Based on suitably scaled DFT and RHF results obtained from the use of 6-31G** and 6-311+G(d,p) basis sets, a complete assignment is provided to the fundamental vibrational bands of both the s-trans and s-cis conformers in terms of frequency, form and intensity of vibrations and potential distribution across the symmetry coordinates in the S0 state and a comparison has been made with experimental assignments. A theoretical prediction of the electronic transitions in the near UV-region in the two conformers and their tentative assignment has been provided on the basis of CI level calculations using 6-31G basis set. [Copyright &y& Elsevier]

A systematic quantum mechanical study of the possible conformations, their relative stabilities, vibrational and electronic spectra and thermodynamic parameters of methyl methacrylate (MMA) has been reported for the electronic ground (S0) and first excited (S1) states using Density Functional Theory (DFT) with B3LYP functionals and RHF methods in extended basis sets 6-31G, 6-31G**, 6-311G** and 6-311+G** have been conducted. The molecule was considered as a two rotor system having internal rotation about C–C and C–O bonds with the possibility of hindered rotation of the methyl group. Rotation about C–O bond indicates that conformations having the carbonyl and methoxy groups in cis positions are the most stable, while the methyl group has staggered conformation relative to the carbonyl group. Plots of the potential energy curves for rotation about C–C bonds in the S0 and S1 states show two energy minima corresponding to the Tc and Cc conformations, separated by 0.365 and 1.104 kcal/mol, respectively, and indicate that the former is more stable than later in both the electronic states. Electronic excitation is found to substantially reduce rotation barrier between the two conformers, which may make their inter-conversion in the S1 state easier. Fully optimized geometries of the two stable conformers in the S0 and S1 states are being reported; the later being reported for the first time. Based on suitably scaled RHF/6-31G** and DFT/6-311G** results, a complete assignment is provided to the fundamental vibrational bands of both the Tc and Cc conformers in terms of frequency, form and intensity of vibrations and potential energy distribution across the symmetry coordinates in the S0 state. A complete interpretation of the electronic spectra of the Tc and Cc conformers of MMA has been provided by MP2/6-31G** calculations in terms of the nature, energy and intensity of electronic transitions. [Copyright &y& Elsevier]

Fibrous histiocytoma, a mesenchymal tumor, although reported to develop in various ocular structures with a variable frequency, has never been found within a pterygium. We report the case of a 50-year-old female who had had a pterygium for the last six years and had developed a tumor within it one and a half years ago. The tumor was excised along with the pterygium. On histopathological examination the tumor was found to be a benign fibrous histiocytoma arising from within the pterygium. [ABSTRACT FROM AUTHOR]

Occurrence of a new disease, shoot blight was observed afflicting mulberry (Morus spp.) in the southern peninsula of India. The disease initiated as marginal burning or blackening of leaf lamina which later spread across the whole lamina and then to the stems of affected shoots, resulting in the drooping of the entire shoot and complete death of the affected plants. On isolation of the causal organism, a bacterial isolate was found to be associated with the disease symptoms, which was identified as Xanthomonas campestris pv. mori. Scanning electron microscopic (SEM) examination of cross sections of stems revealed the presence of rod-shaped bacteria inside xylem vessels of affected plants. This indicates the vascular translocation and colonization of X. campestris pv. mori which resulted in shoot blight in mulberry. [ABSTRACT FROM AUTHOR]

The surface ultrastructure of the conidial stage and the infection process of Colletotrichum lindemuthianum (Sacc. and Magn.) causing anthracnose disease on mulberry leaves are described by scanning electron microscopy. Unicelled conidium is hyaline, cylindrical or dumbbell-shaped which germinates by producing a single germ tube. The germ tubes usually show response to open stomata by growing towards them and extending away from the closed stomata. By 24h after inoculation, the germ tubes develop secondary lateral branches which enter into stomatal cavities and terminate into specialized intrastomatal infection vesicles. These infection vesicles develop primary infection hyphae which invade the leaf tissues. The disease symptoms become apparent by the 5th day after inoculation when large reddish-brown acervuli develop by rupturing the epidermal layer mostly near the idioblasts on the adaxial leaf surface. Abundant short conidiophores, each with a single conidium on its tip, are observed in the large acervuli. [ABSTRACT FROM AUTHOR]

PURPOSE. The purpose of this study was to establish a set of exophthalmometric values in a normal Indian population and to compute a regression equation for calculating these values. METHODS. Twenty-five-hundred clinically normal Indians of both sexes in the age group of 3–80 years, who did not have local or systemic disease likely to affect orbital or ocular structures, were enrolled in this study. Hertel's exophthalmometer was used to measure the degree of protrusion of the eyes. Statistical methods were used to calculate the mean values in the right and left eye in either sex and to compute a regression equation for calculating the exophthalmometric values. RESULTS. The range of exophthalmometric values in a normal Indian population aged 3–80 years was 7–19 mm for males and 7–21 mm for females. The exophthalmometric values were higher in the first decade, decreased in the second decade, and increased again in the third decade. They then remained stable for the next three to four decades. The peak was reached in the seventh decade in males and in the sixth decade in females. The lowest values in both sexes were attained in the eighth decade. The regression equations for the calculation of the exophthalmometric values are: In males for the right eye: Exophthalmometric value = 12.43 + 0.25 × age; In males for the left eye: Exophthalmometric value = 12.30 + 0.029 × age; In females for the right eye: Exophthalmometric value = 13.30 - 0.003 × age; In females for the left eye: Exophthalmometric value = 13.17 - 0.0003 × age. CONCLUSIONS. The trend of the normal exophthalmometric values for Indian subjects, by and large, was found to be similar to that quoted for other races. A knowledge of the normal values for this population subgroup can help clinicians in the early diagnosis and follow-up of patients with endocrine diseases, orbital tumors, craniofacial trauma and deformities and severe myopia. [ABSTRACT FROM AUTHOR]

Examines the association between educational level and prevalence of coronary heart disease and coronary risk factors in Rajasthan, India. Inverse correlation between educational levels and age; Determinants of coronary heart disease incidence; Diagnosis of hypertension; Comparison of illiteracy rate between men and women. INSET: Epidemiological implications.

Abstract Tropical tasar silkworm Antheraea mylitta is a wild sericigenous insect which is distributed in different geographical regions and named as different ecoraces. In the present study, we investigated the molecular characterisation and cosmeceutical properties of sericin extracted from different ecoraces of tasar cocoons. The surface morphology and molecular weight of cocoons were determined by scanning electron microscope (SEM) and SDS-PAGE, respectively. Characterisation of sericin was performed by various methods such as FTIR, CHNS, TGA and amino acid analyzer. The anti-tyrosinase, anti-elastase, glutathione-S-transferase inhibition, free radical scavenging potential and inhibition of oxidative damages were measured in tasar ecoraces sericin. SEM images have revealed the removal of sericin from the surface of cocoons. SDS-PAGE of sericin depicted the presence of diverse molecular weight of proteins. Structural determination by FTIR revealed the presence of both α-helical and β-sheet structures. Thermal properties of sericin were studied by TGA which showed a 50% weight loss at temperature 410 °C–430 °C. Additionally, ecoraces sericin contains 17 amino acids in which serine, aspartic acid and glycine are predominantly present (55.68–59.61%). Further, anti-tyrosinase, anti-elastase, inhibition of glutathione-S-transferase activity, free radical scavenging potential and inhibition of lipid peroxidation were also observed in ecoraces sericin. Our findings suggest that the present study appear to be helpful in exploiting sericin as potential biomaterial in cosmeceutical and allied field. Highlights • Tasar sericin (TS) having different physical and chemical natures • TS exhibits free radical scavenging properties. • TS shows inhibition of tyrosinase and elastase activities. • TS suppresses lipid peroxidation and GST activity. [ABSTRACT FROM AUTHOR]

The present study investigates the properties of sericin extracted from tasar silk fiber waste (TSFW). The surface morphology of TSFW was observed by scanning electron microscope (SEM). SEM images revealed the removal of residual sericin over the surface of TSFW. The molecular weight distribution of sericin was examined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE). The results suggested that TSFW sericin represented a family of proteins with wide-ranging molecular weight distribution (11–245 kDa). Structural determination by FTIR revealed the presence of both α-helical and β-sheet structures. The colour was studied by colorimeter indicating less brightness, more red and yellow colour intensities. The carbon: nitrogen ratio (C:N) was studied by CHNS element analyzer and the ratio is 5.15-7.85. Thermal properties of TSFW sericin have been studied by thermogravimetric analysis (TGA) method. TGA curve showed higher thermal stability and variable degradation profiles. Furthermore, TSFW sericin contains 17 amino acids where serine, aspartic acid and glycine are the more significant compounds (54.34–60.49%). In addition, sericin was found to inhibit tyrosinase, elastase and glutathione-S-transferase activity, and had apparent radical scavenging impacts on 2.2‑diphenyl‑1‑picryl‑hydrazil (DPPH), hydrogen peroxide and inhibition of lipid peroxidation. Result suggested that TSFW sericins might be a valuable ingredient for cosmoceutical products. [ABSTRACT FROM AUTHOR]

In the present paper, structural and electrical properties of 2% Fe doped molybdenum oxide thin films grown by the pulsed laser deposition (PLD) technique have been reported. Ion beam induced modifications of these films were studied under the bombardment of 100 MeV Ni 8+ ions. X-ray diffraction (XRD), Fourier transform infrared spectroscopy, and micro-Raman measurements suggested the formation of mainly orthorhombic (α-phase) MoO 3 in the films along with the presence of monoclinic (β-phase) MoO 3 and MoO 2 . Ion bombardment induced structural disorder in the MoO 3 films. Room temperature resistivity of the as-grown film was 13.85 Ω-cm. The resistivity increased with increasing ion fluence ( ϕ ), and the values were found to be 47.6 Ω-cm, 73.7 Ω-cm, and 101.6 Ω-cm for ϕ =1×10 12 , 1×10 13 , and 1×10 14 ions-cm −2 , respectively. [ABSTRACT FROM AUTHOR]

We report structural, magnetic and electronic structural properties of Ni doped ZnO nanoparticles prepared by auto-combustion method. The prepared nanoparticles were characterized by using X-ray diffraction (XRD), high resolution transmission electron microscopy (HR-TEM), near edge X-ray absorption fine structure (NEXAFS) spectroscopy, and dc magnetization measurements. The XRD and HR-TEM results indicate that Ni doped ZnO nanoparticles have single phase nature with wurtzite lattice and exclude the presence of secondary phase. NEXAFS measurements performed at Ni L 3,2 -edges indicates that Ni ions are in +2 valence state and exclude the presence of Ni metal clusters. O K -edge NEXAFS spectra indicate an increase in oxygen vacancies with Ni-doping, while Zn L 3,2 -edge show the absence of Zn-vacancies. The magnetization measurements performed at room temperature shows that pure and Ni doped ZnO exhibits ferromagnetic behavior. [ABSTRACT FROM AUTHOR]

Abstract: Ethyl 3,5-dimethyl-4-[3-(2-nitro-phenyl)-acryloyl]-1H-pyrrole-2-carboxylate (EDNPAPC) has been synthesized and characterized by 1H NMR, UV–Vis, FT-IR and Mass spectroscopy. Geometrical, spectral, thermodynamic properties have been calculated and evaluated using DFT level of theory, B3LYP functional and 6-31G(d,p) basis set. The observed absorption peaks at 364, 308 and 256nm are corresponds to the calculated electronic transitions at 352, 286nm and 252nm respectively. The experimental data shows red shift in comparison to the calculated. The detailed vibrational analysis has been carried out with the aid of potential energy distribution (PED) and the experimental FTIR peaks confirm red shifts in Ne:glyph name="dbnd" />O stretching bond as result of dimer formation. The multiple interactions present in the molecule have been evaluated with the help of QTAIM theory. The ellipticity values confirm the presence of resonance assisted hydrogen bonding in dimer formation. The binding energy of dimer formation through DFT and AIM calculations has been found to be 13.94 and 15.22kcal/mol respectively. The binding energy of dimer after basis set superposition error (BSSE) found to be as 10.54kcal/mol. Theoretical result from reactivity descriptors show that C6, C13 and C15 are more reactive sites for nucleophilic attack within molecule favoring the formation of heterocyclic compounds such as pyrazoline and oxazoline. The calculated β 0 values for monomer and dimer are found to be as 1.8×10−30, 7.8×10−30 esu, respectively, indicating that this pyrrole chalcone is an attractive material for nonlinear optical (NLO) applications. [Copyright &y& Elsevier]

Abstract: In the present paper, a new ethyl 4-[2-(carbamoyl)hydrazinylidene]-3,5-dimethyl-1H-pyrrole-2-carboxylate (3) has been synthesized and characterized by 1H NMR, UV–Visible, FT-IR and Mass spectroscopy. The formation of the compound and its properties have also been evaluated by quantum chemical calculations using density functional theory (DFT), B3LYP functional and 6-31G(d,p) as basis set. The calculated thermodynamic parameters show that the formation of (3) is an exothermic and spontaneous reaction at room temperature. 1H NMR chemical shifts are calculated using gauge including atomic orbitals (GIAO) approach in DMSO-d 6 as solvent. Time dependent density functional theory (TD-DFT) is used to calculate the energy (E), oscillator strength (f) and wavelength absorption maxima (λ max) of various electronic transitions and their nature within the molecule. NBO analysis is carried out to investigate the stabilization energy of various intra and intermolecular interactions in molecular system. The vibrational analysis indicates the formation of dimer in the solid state by intermolecular heteronuclear hydrogen bonding (NO) and the binding energy of dimer is calculated to be 10.40kcal/mol, using DFT calculations. Topological parameters at bond critical points (BCP) are calculated to analyze the strength and nature of various types of intra and intermolecular interactions in dimer by Bader’s ‘Atoms in molecules’ AIM theory in detail. The local reactivity descriptors such as Fukui functions (), local softnesses () and electrophilicity indices () analyses are performed to determine the reactive sites within molecule. [Copyright &y& Elsevier]

Objective: Influence of socioeconomic status on cardiovascular risk has not been well studied in low income countries. To determine risks in various educational status (ES) subjects we performed a study in India. Methods: Epidemiological study was performed in years 1999–2003 in Jaipur (India) for coronary risk factors among 1280 adults 20–59years (men 619, women 661). ES was categorized into low (education≤5years); middle (6–12years) and high (>12years). Prevalence of risk factors and Framingham risk scores were determined. Results: Low ES was in 306, middle in 436 and high in 538. In low, middle and high ES respectively age-adjusted prevalence (%) of smoking was 19.0, 19.3, and 11.7; obesity 9.5, 16.7, and 22.1, hypertension 15.3, 30.5, and 44.0; hypercholesterolemia≥200mg/dl 46.0, 48.4, and 54.6; low HDL cholesterol <40mg/dl 46.4, 56.4, and 38.3; metabolic syndrome 20.9, 25.7, and 28.6; and diabetes 6.9, 5.5, and 26.4. Framingham risk score was 5.7±4.8, 6.3±5.7 and 4.7±5.1 and calculated cardiovascular risk probability 5.2±5.7, 6.8±7.8 and 5.2±6.0 (Ptrend <0.05). Framingham risk score was significantly greater in low and middle ES (6.1±5.3) compared to high (4.7±5.1) (p <0.001). Adjustment for smoking attenuated the risk. Conclusion: Low and middle educational status urban subjects in India have greater cardiovascular risk. [Copyright &y& Elsevier]

Abstract: A concise and convenient synthesis of various partially reduced 6-sec-amino-1,2,3,4,7,8-hexahydro-, 6-sec-amino-1,2,7,8-tetrahydrobenzo[c]phenanthrene-5-carbonitriles, 6-sec-amino-3,4,7,8-tetrahydro-1H-benzo[c]phenanthrene-2-one-5-carbonitrile cycloalkene ketals, pendant with electron donor and acceptor substituents has been described through base catalyzed ring transformation of 2-oxo-4-sec-amino-5,6-dihydro-2H-benzo[h]chromene-3-carbonitriles by cyclohexanone, 2-cyclohexen-1-one, 1,4-cyclohexanedione monocycloalkene ketals. The acid catalyzed deketalation of 6-sec-amino-3,4,7,8-tetrahydro-1H-benzo[c]phenanthrene-2-one-carbonitrile ketals led to yield 6-sec-amino-3,4,7,8-tetrahydro-1H-benzo[c]phenanthrene-3-carbonitrile-2-ones in excellent yield. We also performed the X-ray studies of the molecules 3d and 6a to know the degree of non-planarity. [Copyright &y& Elsevier]

Abstract: Objective: There is a wide disparity in prevalence and cardiovascular disease mortality in different Indian states. To determine significance of various nutritional factors and other lifestyle variables in explaining this difference in cardiovascular disease mortality we performed an analysis. Methods and results: Mortality data were obtained from the Registrar General of India. In 1998 the annual death rate for India was 840/100,000 population. Cardiovascular diseases contribute to 27% of these deaths and its crude mortality rate was 227/100,000. Major differences in cardiovascular disease mortality rates in different Indian states were reported varying from 75–100 in sub-Himalayan states of Nagaland, Meghalaya, Himachal Pradesh and Sikkim to a high of 360–430 in Andhra Pradesh, Tamil Nadu, Punjab and Goa. Lifestyle data were obtained from national surveys conducted by the government of India. The second National Family Health Survey (26 states, 92,447 households, 301,984 adults) conducted in 1998–1999 reported on various demographic and lifestyle variables and India Nutrition Profile Study reported dietary intake of 177,841 adults (18 states, 75,229 men, 102,612 women). Cardiovascular disease mortality rates were correlated with smoking, literacy levels, prevalence of stunted growth at 3-years (as marker of fetal undernutrition), adult mean body mass index, prevalence of overweight and obesity, dietary consumption of calories, cereals and pulses, green leafy vegetables, roots, tubers and other vegetables, milk and milk products, fats and oils, and sugar and jaggery. As a major confounder in different states is poverty, all the partial correlation coefficients were adjusted for illiteracy, fertility rate and infant mortality rate. There was a significant positive correlation of cardiovascular disease mortality with prevalence of obesity (R =0.37) and dietary consumption of fats (R =0.67), milk and its products (R =0.27) and sugars (R =0.51) and negative correlation with green leafy vegetable intake (R =−0.42) (p <0.05). Conclusions: There are large disparities in cardiovascular disease mortality in different Indian states. This can be epidemiologically explained by difference in dietary consumption of fats, milk, sugar and green-leafy vegetables and prevalence of obesity. [Copyright &y& Elsevier]

Objective: Epidemiological study among urban subjects in western India to determine prevalence of diabetes, insulin resistance syndrome (IRS) and their risk factors. Methods: Randomly selected adults ≥20 years were studied using stratified sampling. Target sample was 1800 (men 960, women 840). 1123 subjects (response 62.4%) were evaluated and blood samples were available in 532 men and 559 women (n=1091, 60.6%). Measurement of anthropometric variables, blood pressure, fasting blood glucose and lipids was performed. Atherosclerosis risk factors were determined using current guidelines. Diabetes was diagnosed when the subject was a known diabetic or fasting blood glucose was ≥126 mg/dl, impaired fasting glucose (IFG) diagnosed when fasting glucose was 110–125 mg/dl. IRS was diagnosed when any three of–IFG, high triglycerides >150 mg/dl, low HDL cholesterol (men<40 mg/dl, women<50 mg/dl), central obesity (men>102 cm, women>88 cm), or high normal blood pressure (>130/>85 mmHg) or hypertension-were present. Results: Diabetes was present in 70 men (13.2%) and 64 women (11.5%). Age-adjusted prevalence of diabetes was 9.3% in men (95% confidence intervals (CI) 6.7–11.8), 8.1% in women (CI 5.8–10.4) and 8.6% overall (CI 6.9–10.3). IFG was in 28 men (5.3%) and 29 women (5.2%). IRS was present in 52 men (9.8%) and 114 women (20.4%) with age-adjusted prevalence of 7.9% in men (CI 6.7–9.1) and 17.5% in women (CI 14.4–20.6) with an overall prevalence of 12.8% (CI 10.8–14.8). Other metabolic abnormalities of IRS in men and women were high triglycerides in 32.1 and 28.6%, low HDL cholesterol in 54.9 and 90.2%; central obesity in 21.8 and 44.0%, and high normal blood pressure or hypertension in 35.5 and 32.4%. IFG subjects had similar atherosclerosis risk factor profile as normal subjects while those with IRS and diabetes had significantly greater prevalence of obesity, central obesity, hypertension, high triglycerides and low HDL (P<0.01). Conclusions: There is s significant prevalence of diabetes and IRS in this urban Indian population. Subjects with diabetes as well as IRS have greater prevalence of obesity, central obesity, hypertension, hypertriglyceridemia and low HDL as compared with normal subjects. [Copyright &y& Elsevier]

Abstract: Congenital ectropion uveae (CEU) is a rare, non progressive anomaly characterised by the presence of iris pigment epithelium on the anterior surface and is frequently associated with anterior iris insertion, dysgenesis of the drainage angle and glaucoma. This paper describes an unusual case of bilateral congenital ectropion uveae with iris coloboma and telecanthus. The anterior chamber angle was normal and there was no evidence of glaucoma. To the best of our knowledge, this association has not been reported previously. [Copyright &y& Elsevier]