Interaction of proline with gold cluster was studied using density functional theory (DFT). Two types of mixed basis sets UB3LYP/6-311++G ∪ LANL2MB and UB3LYP/6-311++G ∪ LANL2DZ were used for optimization of complex structures. Proline interacts with gold cluster either through one anchor bond, N–Au or an anchor bond O–Au associated with a non-conventional O–H. . . Au hydrogen bond. Among these...

Prompted by the stability of some lithium decorated star-like clusters and super-alkali systems, their hydrogen trapping potential is assessed at the M06/6-311+G(d,p) and the M052X/6-311+G(d) levels, respectively. The effect of an applied electric field is also analyzed. Most of these systems are found to have the potential to become effective hydrogen storage materials with high gravimetric we...

Extensive vibrational investigations of 1,5-Dichloro-2,3-dinitrobenzene (DCDNB) have been carried out with FT-IR and FTRaman techniques. The electronic structure of the molecule has been analysed by UV-Visible and NMR spectroscopies. This studies were carried out with Hartree-Fock (HF) method utilizing 6-311+G(d,p) and 6-311++G(d,p) basis sets to determine the structural, vibrational and electr...

NBO analysis, hybrid density functional theory (B3LYP/6-311+G**) and ab initio molecular orbital (HF/6-311+G**) based methods were used to study the anomeric effects (AE), electrostatic interactions, dipole-dipole interactions and steric repulsion effects on the conformational properties of 2-methoxy- (1), 2-methylthio- (2), 2-methylseleno- (3), 2-fluoro- (4), 2-chloro- (5) and 2-bromocyclohexa...

Etheno adducts are formed in the reactions of DNA bases with chloroacetaldehyde, with lipid peroxidation products, and also with metabolites of vinyl chloride and furan. The presence of such modifications in the genetic material may lead to errors in replication with consequences of mutations and even carcinogenesis. For an understanding of the biological significance of etheno adducts it is im...

Abstract The structure–activity relationship studied by DFT calculations and contacted with practical antimicrobial results for compounds 1–4 is discussed in detail. In light of this have been using DFT/B3LYB/6-311++G (d,p) at the level theory, geometrical parameters, bond lengths angles discussed. quantum mechanical showed that presence phosphorus sulfur atoms changed planarity parent compound...

α-acyloxycarboxamides are synthesized from three component Passerini reaction between indane-1,2,3-trione, isocyanides, and thiophenecarboxylic acids in quantitative yields. The structures of the final products were confirmed by IR, 1H and 13C NMR spectroscopy, mass spectrometry, and elemental analysis. The B3LYP/HF calculations for computation of 1H an...