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The hydrogen bond strength, molecular geometry, π-electron delocalization, and physical properties such as dipole moment, chemical potential, and chemical hardness of 4-nitropyridine-3-thiol and its 29 derivatives have been studied by means of density functional method with 6-311++G** basis set in gas phase and water solution. Also, the excited-state properties of intramolecular hydrogen bonding in...
Gas-phase CS2 activation by M+ (M = Ta, W, Re) was studied by the B3LYP density functional method.The geometries for reactants, transition states, and products were completely optimized. CS2 activation mediated by M+ (M = Ta, W, Re) were found to be a spin-forbidden process as a result of the crossing among the multistate energetic profiles. On the basis of the Hammond postulate, this was a typical...
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