enaminones are those structures made up three various functional groups including carbonyl, alkeneand amine groups which arelocated along with each other in a conjugate fashion. these compoundsare of much attention due to special characteristics and numerous applications. in the paper, sixvarious enaminone structures were theoretically optimized and after concluding, were compared withequivalen...

Density functional theory (DFT) calculations have been performed to study properties of chitosan (Chit) as a possible vehicle for carrying metformin (Met) drug. To this aim, the singular molecules of Met and Chit have been first optimized and sixteen possible bimolecular complexes have been subsequently constructed and optimized to obtaine the stabilized interacting structures. Two bimolecular ...

The molecular vibrations of 1-Naphtol were investigated in polycrystalline sample, at room temperature, by FTIR and FT-Raman spectroscopy. In parallel, ab initio and various density functional (DFT) methods were used to determine the geometrical, energetic and vibrational characteristics of 1-Naphtol . On the basis of B3LYP/6-31G* and B3LYP/6-311+G** methods and basis set combinations, a normal...

It is shown by density functional theory calculations that high symmetry silicon cages can be designed by coating with Li atoms. The resulting highly symmetric lithiated silicon cages (up to D(5d) symmetry) are low-lying true minima of the energy hypersurface with binding energies of the order of 4.6 eV per Si atom and moderate highest occupied molecular orbital-lowest unoccupied molecular orbi...

During photoelectron spectroscopy experiments, the spectra of B(11)O(-) and B(10)Au(-) clusters are found to exhibit similar patterns except for a systematic spectral shift of ∼0.5 eV, hinting that they possess similar geometric structures. The electron affinities are measured to be 4.02 ± 0.04 eV for B(11)O and 3.55 ± 0.02 eV for B(10)Au. DFT calculations at the B3LYP level show that B(11)O(-)...

Quantum mechanical calculations of energies, geometries and vibrational wavenumbers of 2-fluoro-5-methylbenzonitrile (2F5MBN) have been carried out by using density functional theory (DFT/B3LYP) method with 6-311++G(d,p), cc-pvdz, Aug-cc-pvdz as basis sets. The optimized geometrical parameters obtained by DFT calculations are found to be in good agreement with experimental X-ray data. The best ...

A combination of photocatalytic oxidation experiments and quantum mechanical calculations was used in order to describe the mechanism and the nature of the photocatalytic oxidation reactions of dinitronaphthalane isomers and interprete their reactivities within the framework of the Density Functional Theory (DFT). The photocatalytic oxidation reactions of three dinitronaphthalene isomers, 1,3-d...

The conformational study (PES-Potential Energy Scan) has been performed and a minimum energy conformer structure chosen for DFT (Density Functional Theory) exploration on Pioglitazone. Extensive quantum chemical calculations have carried out to investigate the Fourier Transform Infrared (FTIR), Raman (FT-RAMAN) investigation implemented by emerging based B3LYP level with 6-311 ++ G (d, p) basis...

The reactivity of the protonated and hydroxylated sphalerite (1 1 0) surface with xanthate was simulated using the density functional theory (DFT). The difference between the energy of the lowest unoccupied molecular orbital of the sphalerite surface and the energy of the highest occupied molecular orbital of xanthate (  was used to compare the reaction capability of xanthate with fresh and fun...

The potential of various organic species to catalyze epoxidation of ethene by hydrogen peroxide is explored with B3LYP/6-31G* DFT calculations.