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| 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. |
| Key words: B3LYP, BF4-, Glycine hydrogen bond, Atoms in molecule theory |
| FundProject: |
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| Hydrogen Bonding Character Between the Glycine and BF4- |
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和芹*,杨静,孟祥军
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| 摘要: |
| 在B3LYP/6-31+G*水平上研究BF4-与甘氨酸间氢键作用特征，并在B3LYP/6-311++G**水平上计算单点能. 对二聚物几何结构、能量、氢键成键特征进行分析. 分子中的原子拓扑分析表明氢键成键原子间存在(3,-1)关键点，电子密度和Laplacian量落在氢键范围内. 进一步对氢键形成导致H原子净电荷、偶极矩、能量及体积的改变进行系统分析. |
| 关键词: B3LYP，BF4-，甘氨酸，氢键，分子中的原子理论 |
| DOI：10.1088/1674-0068/22/05/517-522 |
| 分类号: |