Green synthesis of Copper Oxide/Carbon nanocomposites using the leaf extract of Adhatoda vasica Nees, their characterization and antimicrobial activity.

Copper Oxide/Carbon (CuO/C) nanocomposites were developed through the green method using the leaf extract of Adhatoda vasica at room temperature. Here, the leaf extract serves as a capping agent, reducing agent and a source of carbon for the formation of nanocomposites. As we know, this is the first article on the synthesis of CuO/C nanocomposites using this leaf extract. The nanocomposites were prepared by mixing the copper sulphate pentahydrate solution with the plant extract under certain conditions. The synthesized material was characterized by XRD, UV-Visible, FTIR, FE SEM, EDS, XPS and TGA. The results revealed that the synthesized material is a composite of copper oxide and functionalized graphene-like carbon. The SEM images indicated that the CuO/C nanoflakes had an average thickness of 7-11nm. Further, the composites were examined for antifungal activity and antibacterial activity. The nanocomposites showed significant antibacterial activity against the pathogenic bacterial strains Escherichia coli, Pseudomonas aeruginosa, Klebsiella pneumoniae and Staphylococcus aureus and antifungal activity against the fungi Aspergillus niger and Candida albicans. Also, the Minimum Inhibitory Concentration (MIC) and Minimum Fungicidal/Bactericidal Concentration (MFC/MBC) of the nanocomposites were determined against the fungus C. albicans and the bacteria K. pneumonia.

Investigations of vibrational spectra and bioactivity of novel anticancer drug N-(6-ferrocenyl-2-naphthoyl)-gamma-amino butyric acid ethyl ester.

The bioactivity of compounds is mainly dependent on molecular structure and the present work aims to explore the bonding features responsible for biological activity of novel anticancer drug N-(6-ferrocenyl-2-naphthoyl)-gamma-amino butyric acid ethyl ester (FNGABEE). In the present study, we investigate the molecular structural properties of newly synthesized title compound through experimental and quantum chemical studies. The detailed vibrational analysis has been performed using FT IR and FT Raman spectrum, aided by DFT computed geometry, vibrational spectrum, Eigen vector distribution and PED, at B3LYP/6-311++G(d,p) level. The resonance structure of naphthalene, different from that of benzene, revealed by molecular structure has been investigated using CC and CC stretching modes. The proton transfer in amide has been analyzed to obtain spectral distinction between different carbonyl and CN groups which point to the reactive sites responsible for binding with DNA and bovine serum albumin (BSA). The spectral distinction between eclipsed and staggered form of ferrocene has been analyzed. The molecular docking of FNGABEE with BSA and DNA has been performed to find the strength of binding and the moieties responsible for the interactions. The experimental binding studies of FNGABEE with BSA and DNA has been performed using UV absorption spectroscopy and fluorometric assay, to find the nature and strength of binding.

FT-IR and Raman spectroscopic and DFT studies of anti-cancer active molecule N-{(meta-ferrocenyl) Benzoyl} - l-alanine - glycine ethyl ester.

FT-Raman and FT-IR spectra of N-{(meta-ferrocenyl) Benzoyl} - l-alanine - glycine ethyl ester were recorded in solid phase. The optimized molecular geometry, the vibrational wavenumbers, the infrared intensities and the Raman scattering intensities were calculated by using density functional method(B3LYP) with 6-31G(d, p) basis set. Vibrational assignment of the molecule was done by using potential energy distribution analysis. Natural bond orbital analysis, Mulliken charge analysis and HOMO-LUMO energy were used to elucidate the reasons for intra molecular charge transfer. Docking studies were conducted to predict its anticancer activity.

Normal coordinate analysis and Nonlinear Optical Response of cross-conjugated system 4,4-Dimethyl Benzophenone.

FT-Raman and IR spectra of the nonlinear optical active crystal, 4,4-Dimethyl Benzophenone (4DMBP) have been recorded and analyzed The equilibrium geometry, harmonic vibrational wavenumbers of 4DMBP investigated with the help of density functional theory (DFT) method. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The calculated hyperpolarizability value shows the nonlinear optical activity of the molecule. The value of HOMO-LUMO energy, Mulliken and the natural charges are calculated and analyzed. The Natural bond orbital analysis confirms the occurrence of intramolecular charge transfer interaction.

Vibrational spectral investigations and density functional theory study of 4-Formylbenzoic acid.

An accurate assignment of the vibrational spectra of 4-Formylbenzoic acid in solid state was carried out. For this purpose density functional calculations (DFT) were performed to clarify wavenumber assignments of the experimentally observed bands for the first time. A scaling of the wavenumbers was carried out to improve the calculated values. Good reproduction of the experimental wavenumbers is obtained and the % error is very small in the majority of cases. The NBO analysis was carried out, and it reveals hyper conjugative interaction, ICT and stabilization of molecules.

Electronic absorption and vibrational spectra and nonlinear optical properties of L-valinium succinate.

FT-Raman and FTIR techniques have been applied to investigate the potential nonlinear optical material l-valinium succinate. A detailed interpretation of the vibrational spectra was carried out with the aid of potential energy distribution analysis. Density functional theory is applied to explore the nonlinear optical properties of the molecule. Good consistency is found between the calculated results and the experimental data for IR and Raman spectra. The natural bond orbital analysis confirms the occurrence of strong intramolecular N-H⋯O hydrogen bonding.

Analysis of vibrational spectra and nonlinear optical properties of organic molecule L-alaninium formate.

Vibrational and electronic spectra of the crystallized nonlinear optical molecule L-alaninium formate have been recorded and analyzed. The equilibrium geometry, vibrational wavenumbers, and the first order hyperpolarizability of the crystal have been calculated with the help of density functional theory computations. The N-H···O bond distance shows the presence of intramolecular hydrogen bonding and the result is confirmed by the natural bond orbital analysis. The HOMO-LUMO energy gap and the first order hyperpolarizability was calculated and it supports the nonlinear optical activity of the L-alaninium formate crystal.

FT-IR, Raman and DFT study of 2-amino-5-fluorobenzoic acid and its biological activity with other halogen (Cl, Br) substitution.

The Fourier-transform Raman and infrared spectra of 2-amino-5-fluoro benzoic acid has been recorded and analyzed. The optimized geometry of the other halogen substitution (Cl, Br) have been computed with the help of density functional theory. The detailed interpretation of vibrational spectra of 2-amino-5-fluoro benzoic acid have performed in terms of potential energy distribution analysis. Natural bond orbital analysis on 2-amino-5-fluoro benzoic acid, 2-amino-5-chloro benzoic acid and 2-amino-5-bromo benzoic acid has been carried out for various intramolecular interactions that are responsible for the stabilization of the molecule. The pKa values of 2-amino-5-fluoro benzoic acid, 2-amino-5-chloro benzoic acid and 2-amino-5-bromo benzoic acid are computed using MOPAC and it is related with HOMO-LUMO energy difference obtained from Gaussian 03 software. The biological activity of 2-amino-5-fluoro benzoic acid has been predicted based on these values. The inhibition activity of 2-amino-5-bromo benzoic acid with the protein tyrosine kinase 3LQ8 is simulated by using Autodock software.

Vibrational spectra and DFT study of anticancer active molecule 2-(4-Bromophenyl)-1H-benzimidazole by normal coordinate analysis.

FT-IR and FT-Raman spectra of the 2-(4-Bromophenyl)-1H-benzimidzole were recorded and analyzed in the solid phase. The optimized molecular geometry, the vibrational wavenumbers, the infrared intensities and the Raman scattering activities were calculated by using Hartree-Fock and density functional method (B3LYP) with 6-31G(d,p) basis set. The potential surface scan study was carried out for the conformation of theoretical structure. Detailed interpretation of the vibrational spectra had been carried out with the aid of the normal coordinate analysis. Chemical interpretation of hyperconjugative interaction was done by natural bond orbital analysis.