Monohydride and Monofluoride Derivatives of B, Al, N and P. Theoretical Study of Their Ability as Hydrogen Bond Acceptors
Monohydride and Monofluoride Derivatives of B, Al, N and P. Theoretical Study of Their Ability as Hydrogen Bond Acceptors
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B、Al、N 和 P 的一氢化物和一氟化物衍生物。它们作为氢键受体能力的理论研究
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发表时间：
1999
期刊：
影响因子：
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通讯作者：
J. Elguero
中科院分区：
文献类型：
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作者：
I. Rozas;I. Alkorta;J. Elguero
研究了硼、铝（周期表第13族）、氮和磷（周期表第15族）的低价衍生物（一氢化物和一氟化物）的特性。人们对这些衍生物的几个方面进行了研究，例如它们的单线态和三线态构型之间的能隙、它们在分子不同部分的质子亲和力以及它们作为氢键受体的能力。所有单体和配合物的几何结构和能量均已使用混合方法 (B3LYP) 和具有 6-311++G** 基组的二阶 Moller−Plesset (MP2) 水平进行了全面优化。此外，还使用了 G2 和 MCSCF 方法。自然布居分析和自然键轨道分析已分别用于评估电荷转移和二阶相互作用能。电子密度的拓扑性质已使用分子中的原子方法来表征。我们的结果令人惊讶......
The characteristics of low-valence derivatives (monohydrides and monofluorides) of boron, aluminum (group 13 of the periodic system), nitrogen, and phosphorus (group 15 of the periodic system) have been investigated. Several aspects of these derivatives have been studied such as the energy gap between their singlet and triplet configuration, their proton affinity in the different parts of the molecule, and their ability as hydrogen bond acceptors. The geometries and energies of all the monomers and complexes have been fully optimized using a hybrid method (B3LYP) and the second-order Moller−Plesset (MP2) levels with the 6-311++G** basis set. In addition, the G2 and MCSCF methodologies were also used. The natural population analysis and the natural bond orbital analysis have been used to evaluate the charge transfer and second-order interaction energies, respectively. Topological properties of the electron density have been characterized using the atoms in molecules methodology. Our results show surprising...