DFT INVESTIGATION ON THE DOUBLE HYDROGEN-BONDED SYSTEM: THE OXIDATION AND HYDRATION EFFECT
P.Y. Cui, B.P. Liu, S. Yan
School of Chemistry and Chemical Engineering, Qufu Normal University
pinglysh@gmail.com
Ключевые слова: density functional theory, oxidation effect, frontier molecular orbital, ionization potential, double hydrogen-bonded system
Страницы: 977-984
Аннотация
The trustworthy B3LYP/6-311+G* method is employed to investigate the double hydrogen-bonded system with a special emphasis on the oxidation and hydration effect. Proton transfer occurs spontaneously upon oxidation from the amido group to the adjacent imidazole fragment. The larger the pH value of the environment, the significant the effect on the geometry structure is. The electron population on the HOMO determines the IR vibrational frequency of the H bond, being blue-shift or red-shift. The complex prefers to be oxidized under the basic condition. The weak acidic environment is recommended to prevent the DNA mutation.
|
