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Density Functional Theory Study of the Interaction between Guanine and Catechin
Author(s) -
Cai Wanfei,
Wu Hanying,
Wang Xiaolan,
Li Laicai,
Tian Anmin,
Huang Ningbew
Publication year - 2010
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201090354
Subject(s) - natural bond orbital , chemistry , hydrogen bond , computational chemistry , density functional theory , guanine , low barrier hydrogen bond , monomer , basis set , atoms in molecules , molecule , crystallography , hydrogen , chemical physics , organic chemistry , nucleotide , biochemistry , gene , polymer
The interacting patterns and mechanism of the catechin and guanine have been investigated with the density functional theory B3LYP method by 6‐31G* basis set. Fourteen stable structures for the catechin‐guanine complexes have been found which form two hydrogen bonds at least. The results indicate that the complexes are mainly stabilized by the hydrogen bonding interactions. At the same time, the number and strength of hydrogen bond play a co‐determinant parts in the stability of the complexes which can form two or more hydrogen bonds. Theories of atoms in molecules (AIM) and natural bond orbital (NBO) have been adopted to investigate the hydrogen bonds involved in all systems. The interaction energies of all complexes have been corrected for basis set superposition error (BSSE), ranging from −38.86 to −14.56 kJ/mol. The results showed that the hydrogen bonding contributes to the interaction energies dominantly. The corresponding bonds stretching motions in all complexes are red‐shifted relative to that of the monomer, which is in agreement with experimental results.