Theoretical study of N(C)―H…H―B multi-dihydrogen bonds

作     者：KUN Yuan LIU YanZhi Lǔ LingLing 

作者机构：College of Life Science and Chemistry Tianshui Normal University Tianshui 741001 China 

出 版 物：《Chinese Science Bulletin》 (Chin. Sci. Bull.)

年 卷 期：2009年第54卷第7期

页      面：1182-1189页

核心收录：

学科分类：12[管理学] 02[经济学] 0202[经济学-应用经济学] 1201[管理学-管理科学与工程(可授管理学、工学学位)] 0809[工学-电子科学与技术（可授工学、理学学位）] 020204[经济学-金融学（含∶保险学）] 08[工学] 

基　　金：Support by the Natural Science Education Foundation of Gansu Province (Grant NO. 07-08-12) "QingLan" Talent Engineering Fund of Tianshui Normal University 

主　　题：债券 二氢 相互作用能 轨道相互作用 相对介电常数 BSSE 振动频率 B3LYP 

摘      要：The optimized geometries, frequencies and interaction energy corrected with basis set superposition error (BSSE) of the multi-dihydrogen bond complexes C4H4NH…BH4.-and CH≡CH…BH4.-have been calculated at both the B3LYP/6-311++G** and the MP2/6-311++G** levels. The calculations were per-formed to study the nature of the N―H…H3―B and C―H…H2―B red shift multi dihydrogen bond in complex C4H4NH…BH-4 and CH≡CH…BH-.4 The BSSE-corrected multi-dihydrogen bond interaction en-ergy of complex I (C4H4NH…BH4-.) and complexⅡ(CH≡CH…BH-.4) is -76.62 and -33.79 kJ/mol (MP2/6- 311++G**), respectively. From the natural bond orbital(NBO)analysis, we detailedly discussed the orbital interactions, electron density transfers, rehybridizations and the essential of the correlative bond length changes in the two complexes. In addition, solvent effect on the geometric structures, vibration frequencies and interaction energy of the monomer and complexes was studied in detail. It is relevant to the relatively dielectric constants (ε).