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The title compound, (E)-1-(5-bromo-2-hydroxybenzylidene)semicarbazide (15BHS) was synthesized and characterized by FT-IR, FT-Raman, UV, 1 HNMR and 13 CNMR spectral analysis. The optimized molecular geometry, the vibrational wavenumbers, the infrared intensities and the Raman scattering activities were calculated by using density functional theory(DFT) B3LYP method with 6–311++G(d,p) basis set. The detailed interpretation of the vibrational spectra has been carried out by VEDA program. The calculated HOMO and LUMO energies show that charge transfer within the molecule. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital analysis (NBO). The first order hyperpolarizability, Molecular electrostatic potential (MEP) and Fukui functions were also performed. To study the biological activity of the investigation molecule, molecular docking was done to identify the hydrogen bond lengths and binding energy with different antifungal proteins. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the 15BHS at different temperatures have been calculated. [ABSTRACT FROM AUTHOR]

The title compound, (E)-1-(3-bromobenzylidene)semicarbazide (3BSC) was synthesized and characterized by FT-IR, FT-Raman, UV, 1 HNMR and 13 CNMR spectral analysis. The optimized molecular geometry, the vibrational wavenumbers, the infrared intensities and the Raman scattering activities were calculated by using density functional theory (DFT) B3LYP method with 6–311++G(d,p) basis set. The calculated HOMO and LUMO energies show that charge transfer within the molecule. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital analysis (NBO). The hyperpolarizability calculation reveals the present material has a reasonably good propensity for nonlinear optical activity. Molecular electrostatic potential (MEP) and Fukui functions were also performed. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the 3BSC at different temperatures have been calculated. The biological applications of 3BSC have been screened for its antimicrobial activity and found to exhibit antifungal and antibacterial effects. In addition, the Molecular docking was also performed for the different receptors. [ABSTRACT FROM AUTHOR]

FT-IR and FT-Raman spectra of 5,5-diphenylimidazolidine-2,4-dione (55D24D) were recorded and theoretical study has been done by quantum mechanical calculations of DFT using Gaussian software package. The structural, vibrational and electronic properties of the title compound were presented using the B3LYP method with 6–311++G(d,p) basis set. The experimental vibrational spectra were compared with the calculated spectra and each wavenumber was assigned on the basis of potential energy distribution (PED). Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed utilizing Natural bond orbital (NBO) analysis. The electron density-based local reactivity descriptors such as Fukui functions are calculated to explain the chemical selectivity or reactivity site in the title compound. The linear polarizability ( α ) and the first order hyperpolarizability (β) values of the investigated molecule have been calculated. The HOMO and LUMO energies show the chemical activity of the molecule. Mulliken population analysis on atomic charges, Molecular electrostatic potential maps (MEP) and thermodynamical properties of title compound have been calculated. To study the biological activity of the investigation title molecule, molecular docking was done to identify the hydrogen bond lengths and binding energy. [ABSTRACT FROM AUTHOR]

2-acetylthiophene (2ATP) and its bromination compound 2-acetyl-5-bromothiophene (2A5BTP) were characterized by FT-IR, FT-Raman and UV–Vis experimental techniques. By using Gaussian 09 software, the complete vibrational analysis 2-acetylthiophene (2ATP) was carried out and compared with experimental values. Here all the theoretical calculations were carried out by DFT technique with B3LYP method and 6-311++G(d,p) basis set. BY using the UV–Vis spectrum the electronic transition is observed and compared with the simulated Time-dependent (TD-DFT) method. From the frontier molecular orbital calculation, the HOMO-LUMO gap was found to be 4.9664 eV and 4.6091 eV for the compounds 2ATP and 2A5BTP respectively. The exchange of charges within the molecule is obtained using Natural Bond Orbital analysis (NBO). The interaction energy and bonding type can be observed by Atoms in molecules (AIM) theory with the aid of multiwfn software. The reactive areas of 2ATP and 2A5BTP were obtained from Molecular Electrostatic Potential (MEP) and Fukui function studies. The Non-linear optical (NLO) properties were also analyzed for the above two compounds by DFT methods. The biological properties and drug design were obtained by ADME and molecular docking methods. Image 1 • Vibrational spectral studies. • Reactive areas by Fukui function. • AIM, NBO and NLO studies. • Drug-Likeness and Molecular docking. [ABSTRACT FROM AUTHOR]