The interacting patterns and mechanism of the catechin and cytosine have been investigated using the density functional theory B3LYP method with 6-31+G* basis set.Eleven stable structures of the catechin-cytosine comp...The interacting patterns and mechanism of the catechin and cytosine have been investigated using the density functional theory B3LYP method with 6-31+G* basis set.Eleven stable structures of the catechin-cytosine complexes have been found respectively.The results indicate that the complexes are mainly stabilized by the hydrogen bonding interactions.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 which were corrected for basis set superposition error(BSSE),are from-17.35 to-43.27 kJ/mol.The results show that the hydrogen bonding contributes to the interaction energies dominantly.The corresponding bonds stretching motions in all the complexes are red-shifted relative to that of the monomer,which is in good agreement with experimental results.展开更多
基金supported by the National Natural Science Foundation of China (30870257)
文摘The interacting patterns and mechanism of the catechin and cytosine have been investigated using the density functional theory B3LYP method with 6-31+G* basis set.Eleven stable structures of the catechin-cytosine complexes have been found respectively.The results indicate that the complexes are mainly stabilized by the hydrogen bonding interactions.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 which were corrected for basis set superposition error(BSSE),are from-17.35 to-43.27 kJ/mol.The results show that the hydrogen bonding contributes to the interaction energies dominantly.The corresponding bonds stretching motions in all the complexes are red-shifted relative to that of the monomer,which is in good agreement with experimental results.
