Dong-lin Li, Hui Li, Yong-gang Yang, Yu-fang Liu. TDDFT Study on Excited-State Hydrogen Bonding of 2'-Deoxyguano-sine in H2O Solution[J]. Chinese Journal of Chemical Physics , 2015, 28(6): 721-726. doi: 10.1063/1674-0068/28/cjcp1504086
Citation: Dong-lin Li, Hui Li, Yong-gang Yang, Yu-fang Liu. TDDFT Study on Excited-State Hydrogen Bonding of 2'-Deoxyguano-sine in H2O Solution[J]. Chinese Journal of Chemical Physics , 2015, 28(6): 721-726. doi: 10.1063/1674-0068/28/cjcp1504086

TDDFT Study on Excited-State Hydrogen Bonding of 2'-Deoxyguano-sine in H2O Solution

doi: 10.1063/1674-0068/28/cjcp1504086
Funds:  This work was supported by the National Nat-ural Science Foundation of China (No.11274096), the Innovation Scientists and Technicians Troop Construction Projects of Henan Province of China (No.124200510013), and the Science and Technology Research Key Project of Education Department of Henan Province of China (No.13A140690).
  • Received Date: 2015-04-28
  • The mono and dihydrated complexes of 2'-deoxyguanosine have been used to elucidate the importance of the 2'-hydroxy group in the hydration. Density functional theory and time-dependent density functional theory methods were performed to investigate the ground-and excited-state hydrogen bonding properties of 2'-deoxyguanosine-water (2'-dG-W) and 2'-deoxyguanosine-2water (2'-dG-2W). Infrared spectra, geometric optimizations, frontier molecular orbitals and Mulliken charges have also been studied. The results demonstrated that the excited-state intramolecular hydrogen bonding dynamics of complexes 2'-dG-W and 2'-dG-2W behaves differently upon photoexcitation, while their intermolecular hydro-gen bonding dynamics behaves similarly. Moreover, the significant weakening of the inter-molecular hydrogen bond O4···H1?N1 and the formation of the new strong hydrogen bond O4···H3?N2 in the 2'-dG-2W upon photoexcitation were due to the geometric structure bending of guanine and the rigidity of related molecules. In addition, the charge transfer properties were theoretically investigated by analysis of molecular orbital.
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TDDFT Study on Excited-State Hydrogen Bonding of 2'-Deoxyguano-sine in H2O Solution

doi: 10.1063/1674-0068/28/cjcp1504086
Funds:  This work was supported by the National Nat-ural Science Foundation of China (No.11274096), the Innovation Scientists and Technicians Troop Construction Projects of Henan Province of China (No.124200510013), and the Science and Technology Research Key Project of Education Department of Henan Province of China (No.13A140690).

Abstract: The mono and dihydrated complexes of 2'-deoxyguanosine have been used to elucidate the importance of the 2'-hydroxy group in the hydration. Density functional theory and time-dependent density functional theory methods were performed to investigate the ground-and excited-state hydrogen bonding properties of 2'-deoxyguanosine-water (2'-dG-W) and 2'-deoxyguanosine-2water (2'-dG-2W). Infrared spectra, geometric optimizations, frontier molecular orbitals and Mulliken charges have also been studied. The results demonstrated that the excited-state intramolecular hydrogen bonding dynamics of complexes 2'-dG-W and 2'-dG-2W behaves differently upon photoexcitation, while their intermolecular hydro-gen bonding dynamics behaves similarly. Moreover, the significant weakening of the inter-molecular hydrogen bond O4···H1?N1 and the formation of the new strong hydrogen bond O4···H3?N2 in the 2'-dG-2W upon photoexcitation were due to the geometric structure bending of guanine and the rigidity of related molecules. In addition, the charge transfer properties were theoretically investigated by analysis of molecular orbital.

Dong-lin Li, Hui Li, Yong-gang Yang, Yu-fang Liu. TDDFT Study on Excited-State Hydrogen Bonding of 2'-Deoxyguano-sine in H2O Solution[J]. Chinese Journal of Chemical Physics , 2015, 28(6): 721-726. doi: 10.1063/1674-0068/28/cjcp1504086
Citation: Dong-lin Li, Hui Li, Yong-gang Yang, Yu-fang Liu. TDDFT Study on Excited-State Hydrogen Bonding of 2'-Deoxyguano-sine in H2O Solution[J]. Chinese Journal of Chemical Physics , 2015, 28(6): 721-726. doi: 10.1063/1674-0068/28/cjcp1504086

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