Density Functional Theory (DFT) calculations were employed to investigate the structural characteristics, electronic properties, and nonlinear optical properties of Benzyne-Based Chromophores at B3LYP/6-31G(d,p) level. The effects on the hyperpolarizabilities of various donor and acceptor substituent (H, F, Cl, Br, Me, NH2, OH, NH3+, COOH, CHO, CN, NO,NO2 ) were studied. The results reveale...

Stereoselective Diels-Alder cycloadditions that probe substituent effects in aryl-aryl sandwich complexes were studied experimentally and theoretically. Computations on model systems demonstrate that the stereoselectivity in these reactions is mediated by differential pi-stacking interactions in competing transition states. This allows relative stacking free energies of substituted and unsubsti...

new derivatives of 2-[2-(2-chlorophenoxy)phenyl]-1,3,4-oxadiazole as candidates for agonistic effect on benzodiazepine receptors were synthesized. conformational analysis and superimposition of energy minima conformers of the novel compounds on estazolam, a known benzodiazepine agonist, revealed that the main proposed benzodiazepine pharmacophores were well matched. in pharmacological evaluatio...

The Rand Z-substituent effects for the gas-phase thermal decompositions of carbamates, R2NC(=O)OCH2CH2Z, have been investigated theoretically at B3LYP level with 6-31G(d) and 6-31++G(d,p) basis sets. Both the Zand R-substituent effects on reactivity (ΔH≠) were well consistent with experimental results, although the R-substituent effect was underestimated theoretically. No correlations were foun...

A theoretical study on the effects of a moderate amount of sulfur when used as substituent impurity in place of oxygen in zinc oxide at its crystal form using Density Functional Theory (DFT). S-substituent amounts in percent go from 0.1% up to 1.0% and we analyze modifications in the crystal properties such as lattice characteristics, total energy, and gap energy. Lattice parameter c increased ...

Allenes, Proton-Proton Coupling Constants, Substituent Effects Four-bond proton-proton coupling constants in allenes are reported. The substituent effects on the coupling constants are discussed on the basis of the dual-substituent parameter approach. Furthermore, the coupling constants are related to quantumchemical indices (electron densities, overlap populations) obtained from semiempirical ...