the stacking mechanism of the 1h-4h proton transfer in 4-pyridone, 4-pyridinthione and p-aminopyridineare constructed. for quantitative description of this process by means of the quamtumchemicalmethod density functional theory (dft) the activation energy (

The molecular structure of the stable conformation of phosphonic acid in gas phase has beencomputed by employing complete geometry optimization in Density Functional Theory(DFT) methods. The methods used for calculations are B3LYP, BP86 and B3PW91 that havebeen studied in two series of basis sets: D95** and 6-31+G(d,p) for hydrogen and oxygenatoms; LANL2DZ for phosphorus. Bond lengths and angle...

over the past decade, the chemical behavior of flavonoids as antioxidants has become the subject ofintense experimental research. in this paper, we use a quantum-chemical approach to shed light on thereactivity of four poly phenols, benzoic acid, vanilic acid, gallic acid and flavone . in order to establishthe most efficient theoretical methodology, different methods, either hartree—fock-based ...

equilibrium geometry, electronic structures, and vibrational modes of cob8- were investigated in the pbepbe/6-311+g(d,p) level of theory. the nucleus independent chemical shift (nics) analysis and magnetizability values were used for studying of aromaticity in cob8-. the effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum ...