Hao Zou, Yong-jun Hu, Da Xing. DFT Calculation of Glycine with Methanols Clusters[J]. Chinese Journal of Chemical Physics , 2009, 22(6): 577-586. doi: 10.1088/1674-0068/22/06/577-586
Citation: Hao Zou, Yong-jun Hu, Da Xing. DFT Calculation of Glycine with Methanols Clusters[J]. Chinese Journal of Chemical Physics , 2009, 22(6): 577-586. doi: 10.1088/1674-0068/22/06/577-586

DFT Calculation of Glycine with Methanols Clusters

doi: 10.1088/1674-0068/22/06/577-586
Funds:  This work was supported by the National Natural Science Foundation of China ((No.20973067) andGuangdong-Natural Science Foundation (No.7005823), the Scientific Research Foundation for the Returned Overseas Chinese scholars, the State Education Ministry a
  • Received Date: 2009-08-05
  • Density functional theory (DFT) calculations are reported for the structures of neutral andzwitterionic glycine-(CH3OH)n where n=1-6. Initial geometries of the clusters of neutral and zwitterionic glycine with 1-6 methanol molecules are fully optimized at B3LYP/6-31+G* level of theory. The lowest energy configurations are located and their hydrogen bond structures are analyzed. Theoretical prediction reveals that the methanols prefer to locate near the carboxylic acid group for the small clusters (n≤3) with the neutral form while the configurations with the methanols bridging the acid and the amino group are favorite in the zwitterionic form clusters. When the number of the methanol molecules in the clusters reaches five and six,the two forms tend to be isoenergetic.
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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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DFT Calculation of Glycine with Methanols Clusters

doi: 10.1088/1674-0068/22/06/577-586
Funds:  This work was supported by the National Natural Science Foundation of China ((No.20973067) andGuangdong-Natural Science Foundation (No.7005823), the Scientific Research Foundation for the Returned Overseas Chinese scholars, the State Education Ministry a

Abstract: Density functional theory (DFT) calculations are reported for the structures of neutral andzwitterionic glycine-(CH3OH)n where n=1-6. Initial geometries of the clusters of neutral and zwitterionic glycine with 1-6 methanol molecules are fully optimized at B3LYP/6-31+G* level of theory. The lowest energy configurations are located and their hydrogen bond structures are analyzed. Theoretical prediction reveals that the methanols prefer to locate near the carboxylic acid group for the small clusters (n≤3) with the neutral form while the configurations with the methanols bridging the acid and the amino group are favorite in the zwitterionic form clusters. When the number of the methanol molecules in the clusters reaches five and six,the two forms tend to be isoenergetic.

Hao Zou, Yong-jun Hu, Da Xing. DFT Calculation of Glycine with Methanols Clusters[J]. Chinese Journal of Chemical Physics , 2009, 22(6): 577-586. doi: 10.1088/1674-0068/22/06/577-586
Citation: Hao Zou, Yong-jun Hu, Da Xing. DFT Calculation of Glycine with Methanols Clusters[J]. Chinese Journal of Chemical Physics , 2009, 22(6): 577-586. doi: 10.1088/1674-0068/22/06/577-586

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