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在DFT-B3LYP/6-311++G**水平上求得C4H4NH…BH4-和CH≡CH…BH4-红移多双氢键复合物势能面上的稳定构型.经MP2/6-311++G**水平的计算,单体间含基组重叠误差BSSE校正的多双氢键相互作用能分别为-76.62和-33.79kJ.mol-1.通过自然键轨道(NBO)理论,详细分析了两种复合物中轨道间的相互作用,电荷转移,原子杂化重优及相关键键长变化的本质等.另外,在Onsager模型下,考察了具有不同相对介电常数(ε)的溶剂的溶剂化效应对单体及复合物的结构、振动频率和相互作用能的影响.
The stable configuration on the potential surface of the complex of C4H4NH ... BH4- and CH≡CH ... BH4-redshift multi-hydrogen bonds was obtained at the DFT-B3LYP / 6-311 ++ G ** level. The MP2 / 6-311 ++ G ** level, and the BSSE-corrected multi-double hydrogen bond interaction energies between monomers can be -76.62 and -33.79kJ.mol-1, respectively. Through the theory of natural bond orbital (NBO) The interaction among orbits, charge transfer, recombination of atomic hybrids and the nature of key bond length changes in the two composites are also analyzed.In addition, under the Onsager model, the effects of different relative permittivities (ε) Effect of solvent solvating on the structure, vibration frequency and interaction energy of monomers and complexes.