Wan-fei Cai, Yan Zheng, Lai-cai Li, An-min Tian. Density Functional Theory Study on Interaction between Catechin and Thymine[J]. Chinese Journal of Chemical Physics , 2012, 25(6): 642-648. doi: 10.1088/1674-0068/25/06/642-648
Citation: Wan-fei Cai, Yan Zheng, Lai-cai Li, An-min Tian. Density Functional Theory Study on Interaction between Catechin and Thymine[J]. Chinese Journal of Chemical Physics , 2012, 25(6): 642-648. doi: 10.1088/1674-0068/25/06/642-648

Density Functional Theory Study on Interaction between Catechin and Thymine

doi: 10.1088/1674-0068/25/06/642-648
Funds:  This work was supported by the Department of Education of Sichuan Province (No.11ZB085 and No.10ZB009).
  • Received Date: 2012-10-25
  • The interacting patterns and mechanism of the catechin and thymine have been investigated with the density functional theory Becke's three-parameter nonlocal exchange functional and the Lee, Yang, and Parr nonlocal correlation functional (B3LYP) method by 6-31+G*basis set. Thirteen stable structures for the catechin-thymine complexes have been found which form two hydrogen bonds at least. The vibrational frequencies are also studied at the same level to analyze these complexes. The results indicated that catechin interactedwith thymine by three different hydrogen bonds as N-H…O、C-H…O、O-H…O and the complexes are mainly stabilized by the hydrogen bonding interactions. Theories of atoms in molecules and natural bond orbital have been adopted to investigate the hydrogen bondsinvolved in all systems. The interaction energies of all complexes have been corrected for basis set superposition error, which are from -18.15 kJ/mol to -32.99 kJ/mol. The results showed that the hydrogen bonding contribute 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.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Density Functional Theory Study on Interaction between Catechin and Thymine

doi: 10.1088/1674-0068/25/06/642-648
Funds:  This work was supported by the Department of Education of Sichuan Province (No.11ZB085 and No.10ZB009).

Abstract: The interacting patterns and mechanism of the catechin and thymine have been investigated with the density functional theory Becke's three-parameter nonlocal exchange functional and the Lee, Yang, and Parr nonlocal correlation functional (B3LYP) method by 6-31+G*basis set. Thirteen stable structures for the catechin-thymine complexes have been found which form two hydrogen bonds at least. The vibrational frequencies are also studied at the same level to analyze these complexes. The results indicated that catechin interactedwith thymine by three different hydrogen bonds as N-H…O、C-H…O、O-H…O and the complexes are mainly stabilized by the hydrogen bonding interactions. Theories of atoms in molecules and natural bond orbital have been adopted to investigate the hydrogen bondsinvolved in all systems. The interaction energies of all complexes have been corrected for basis set superposition error, which are from -18.15 kJ/mol to -32.99 kJ/mol. The results showed that the hydrogen bonding contribute 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.

Wan-fei Cai, Yan Zheng, Lai-cai Li, An-min Tian. Density Functional Theory Study on Interaction between Catechin and Thymine[J]. Chinese Journal of Chemical Physics , 2012, 25(6): 642-648. doi: 10.1088/1674-0068/25/06/642-648
Citation: Wan-fei Cai, Yan Zheng, Lai-cai Li, An-min Tian. Density Functional Theory Study on Interaction between Catechin and Thymine[J]. Chinese Journal of Chemical Physics , 2012, 25(6): 642-648. doi: 10.1088/1674-0068/25/06/642-648

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