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Density functional theory study on the interaction of catechin and cytosine

Density functional theory study on the interaction of catechin and cytosine
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摘要 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. 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.
出处 《Science China Chemistry》 SCIE EI CAS 2011年第7期1094-1100,共7页 中国科学(化学英文版)
基金 supported by the National Natural Science Foundation of China (30870257)
关键词 CATECHIN CYTOSINE DNA bases density functional theory hydrogen bond 氢键相互作用 密度泛函理论 胞嘧啶 儿茶素 B3LYP方法 稳定结构 自然键轨道 相互作用能
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