benzodiazepines are useful drugs for treatment of sleep disorders, anxiety, seizure cases and skeletal muscle cramps. some derivatives of 2-(2-phenoxy) phenyl-1, 3, 4-oxadiazole were synthesized as benzodiazepine receptor agonists. conformational analysis and superimposition of energy minima conformers of the compounds on estazolam, a known benzodiazepine agonist, reveal that the main proposed ...

Substituent effects on iminoboranes XBNH, HBNX and XBNX (X = H, CH3, NH2, OH, F) have been analyzed in the framework of the NBO, AIM and ELF approaches, using B3LYP/6-311++G(d,p) optimized geometries and electron densities. Boron-substituted derivatives, XBNH, are more stable than the corresponding nitrogen-substituted isomers HBNX, with the energy difference increasing as the electron withdraw...

The effect of the carboxylic acid substituent position of phenyleneethynylene systems on the 2D self-organization is revealed by scanning tunneling microscopy.

a series of angiotensin ii (a ii) receptor antagonist of some substituted 5-(biphenyl-4-ylmethyl) pyrazole were subjected to qsar analysis using hansch and fujita-ban model, by using combination of thermodynamic, electronic, spatial descriptor and presence or absence of substituent respectively. several qsar model were obtained using stepwise regression analysis. two models from both the method...

The kinetics of the photoreduction of four benzophenone derivatives by isopropyl alcohol was examined in acetonitrile, namely, tetra-meta-trifluoromethyl-, di-para-trifluoromethyl-, di-para-methoxy benzophenone, and, for comparison, the unsubstituted molecule itself. The basic spectroscopic (absorption and phosphorescence spectra) and photophysical (quantum yields and excited state energies) pr...

The electronic nature of substituents attached to the 4-aryl moiety of 1,4-dihydropyridines strongly affects the photophysical and photochemical behavior of these family of compounds. The presence of an electron donor substituent on the 4-aryl moiety (or the absence of electron-withdrawing ones) modifies the luminescence lifetimes (τ < 100 ps) and diminishes the photodecomposition quantum yield...

The electronic structure and properties of the osmaabenzenes and para substituted osmabenzenes have been explored using the hybrid density functional mpw1pw91 theory. Systematic studies on the substituent effect in para substituted osmabenzenes complexes have been studied. The following substituents were taken into consideration: H, F, CH3,OH, NH2,CN, NO<...