The DFT approach of Becke's three-parameter compound (B3LYP) was employed in all studies triphenylamine (TPA) molecules as a donor (D) for solar cell applications this work.

A set of design rules for the prediction of relative stabilities of methoxy substituted naphthyl methyl carbocations are presented based on a series of DFT calculations. The peri-effect, over-crowding, substitutions on the ring carrying the CH(2)(+) group and substitution on the opposite ring are the principal factors that influence the stability of the carbocations. All of these factors have t...

The H, C and H, C COSY NMR spectra of salicylohydroxamic acid (sha) were measured in DMSO-d6 solution. The B3LYP GIAO method with the 6-311þþG(d,p) basis set was chosen to reproduce the experimental spectra. All possible zusammen and entgegen conformers of monomeric sha were computed. After geometry optimisation (B3LYP/6311þþG(d,p)) only nine independent models of the molecule were shown to be ...

ion of the tertiary hydrogen atom by peroxy group located at A-position, viz., IO-AQJ IO-AQCJ is the lowest energy process among the H-transfer reactions involving any isooctane peroxy radicals. The activation barrier ΔH (TS-C1A) is as low as ca.17 kcal mol (16.74, 17.09, 16.95 kcal mol, correspondingly, at B3LYP/6-31G(d), G3MP2B3, and CBS-QB3 levels of theory in agreement with the unified para...

Metal-controlled self-assembly of complexes is of high interest in the field of Supramolecular Chemistry [1,2]. In the current study, we synthesized binuclear complexes with different spacers and study the influence of chain length on their relative energy. The considered complexes prefer the zigzag conformation. Thus a bridge with an odd number of methylene units forms a meso-Helicate (ΔΛ or Λ...

The 1H and 13C NMR spectra of 2-(hydroxyimino)propanohydroxamic acid (hpha) were measured in DMSO-d6 solution. The set of several monomeric structures along with the cluster of H-bonded hpha with three DMSO molecules were proposed to fit the experimental data. The calculated chemical shifts [B3LYP/6-311++G(d,p)] strongly suggested the formation of the cluster in which all the labile protons wer...

The structural, cohesive, electronic and optical properties of mixed SiGe:H quantum dots are studied by Density Functional Theory (DFT) calculations on a representative ensemble of medium size nanoparticles of the form SixGe47−x : H60. The calculations have been performed in the framework of the hybrid non-local exchange-correlation functional of Becke, Lee, Parr and Yang (B3LYP). Besides the g...