Density Functional Theory Study on Hydrogen Bonding Interaction of Catechin-(H2O)(n)

作者：Hu Feng; Zhang Ying; Zhang Hong; Li Laicai^*; Tian Anmin

来源：Chinese Journal of Chemistry, 2010, 28(5): 741-747.

• density functional theory
• catechin
• hydrogen bond
• natural bond orbital analysis
• basis set superposition error

Density functional theory B3LYP method with 6-31G* basis set has been used to optimize the geometries of the catechin, water and catechin-(H2O)(n) complexes. The vibrational frequencies have been studied at the same level to analyze these complexes. Six and eleven stable structures for the catechin-H2O and catechin-(H2O)(2) have been found, respectively. Theories of atoms in molecules (AIM) and natural bond orbital (NBO) have been utilized to investigate the hydrogen bonds involved in all the systems. The interaction energies of all the complexes corrected by basis set superposition error, are from -13.27 to -83.56 kJ/mol. All calculations also indicate that there are strong hydrogen-bonding interactions in catechin-water complexes. The strong hydrogen-bonding contributes to the interaction energies dominantly. The O-H stretching motions in all the complexes are red-shifted relative to that of the monomer.

• 出版日期2010-5
• 单位四川大学; 四川师范大学