Qin He, Jing Yang, Xiang-jun Meng. Hydrogen Bonding Character Between the Glycine and BF4-[J]. Chinese Journal of Chemical Physics , 2009, 22(5): 517-522. doi: 10.1088/1674-0068/22/05/517-522
Citation: Qin He, Jing Yang, Xiang-jun Meng. Hydrogen Bonding Character Between the Glycine and BF4-[J]. Chinese Journal of Chemical Physics , 2009, 22(5): 517-522. doi: 10.1088/1674-0068/22/05/517-522

Hydrogen Bonding Character Between the Glycine and BF4-

doi: 10.1088/1674-0068/22/05/517-522
Funds:  This work was supported by the Foundation of Tangshan Teachers College(No.07C22),the ResearchFoundation of Education Bureau of Hebei Province (No.Z2007204), and the Application Theoretical Foun-dation of Tangshan (No.06234501A-10).
  • Received Date: 2009-06-01
  • The hydrogen bonding character between the BF4- and glycine was theoretically studied at the level of B3LYP/6-31+G*,single point energies were performed at the level of B3LYP/6-311++G**.The relevant geometrical characteristics, energy properties, as well as the characters of the intramolecular hydrogen bonds have been studied.Atoms in molecule theory topological analysis indicated the (3,-1) critical points for hydrogen bonds.In addition,the electron density and Laplacian were in the range suggested for the hydrogen bonds.Especially, the changes of atomic charge, dipole moment, energy as well as volume of the hydrogen upon hydrogen bonds formation were systemitically discussed.
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Hydrogen Bonding Character Between the Glycine and BF4-

doi: 10.1088/1674-0068/22/05/517-522
Funds:  This work was supported by the Foundation of Tangshan Teachers College(No.07C22),the ResearchFoundation of Education Bureau of Hebei Province (No.Z2007204), and the Application Theoretical Foun-dation of Tangshan (No.06234501A-10).

Abstract: The hydrogen bonding character between the BF4- and glycine was theoretically studied at the level of B3LYP/6-31+G*,single point energies were performed at the level of B3LYP/6-311++G**.The relevant geometrical characteristics, energy properties, as well as the characters of the intramolecular hydrogen bonds have been studied.Atoms in molecule theory topological analysis indicated the (3,-1) critical points for hydrogen bonds.In addition,the electron density and Laplacian were in the range suggested for the hydrogen bonds.Especially, the changes of atomic charge, dipole moment, energy as well as volume of the hydrogen upon hydrogen bonds formation were systemitically discussed.

Qin He, Jing Yang, Xiang-jun Meng. Hydrogen Bonding Character Between the Glycine and BF4-[J]. Chinese Journal of Chemical Physics , 2009, 22(5): 517-522. doi: 10.1088/1674-0068/22/05/517-522
Citation: Qin He, Jing Yang, Xiang-jun Meng. Hydrogen Bonding Character Between the Glycine and BF4-[J]. Chinese Journal of Chemical Physics , 2009, 22(5): 517-522. doi: 10.1088/1674-0068/22/05/517-522

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