计算化学模拟法对制备乙硼烷和甲硅烷反应类型的研究  

Computational Simulation Study on Type of Reaction for the Preparation of Diborane and Silane

作　　者：吕仁庆[1] 王淑涛[1] 王芳[1] 沈国平[1] LV Renqing;WANG Shutao;WANG Fang;SHEN Guoping(School of Chemistry and Chemical Engineering,China University of Petroleum(East China),Qingdao Shangdong 266580,China)

机构地区：[1]中国石油大学(华东)化学化工学院,山东青岛266580

出　　处：《文山学院学报》2024年第2期18-23,共6页Journal of Wenshan University

摘　　要：采用计算化学模拟方法,在MP2/6-311+g(d)、HF/6-311+g(d)水平上考察了BCl_(3)、B_(2)H_(6)、LiCl、LiAlH_(4)、AlCl_(3)、SiCl_(4)、SiH_(4)中的Mulliken电荷、自然布局分析电荷(NPA电荷)、Hirshfeld布局电荷、原子偶极矩校正的Hirshfeld布局电荷(ADCH电荷),并对它们进行了拓扑结构分析,从而确定了各化合物中原子的氧化数。模拟结果表明,反应4BCl_(3)+LiAlH_(4)=2B_(2)H_(6)+3LiCl+3AlCl_(3)可以视为氧化还原反应,而反应SiCl_(4)+LiAlH_(4)=SiH_(4)+LiCl+AlCl_(3)是取代反应。The Mulliken charge,natural population analysis,Hirshfeld population analysis,and atomic dipole moment corrected Hirshfeld population of BCl_(3),B_(2)H_(6),LiCl,LiAlH_(4),AlCl_(3),SiCl_(4)and SiH_(4)were examined by calculation quantum chemistry at the MP2/6-311+g(d),HF/6-311+g(d)level,and the topological analyses were performed,so the oxidation number of atoms in each compound was determined.The calculated results show that the reaction of 4BCl_(3)+LiAlH_(4)=2B_(2)H_(6)+3LiCl+3AlCl_(3)can be regarded as redox reaction,while the reaction ofSiCl_(4)+LiAlH_(4)=SiH_(4)+LiCl+AlCl_(3)is substitution reaction.

关 键 词：LiAlH_(4) B_(2)H_(6) SiH_(4) 氧化还原反应 取代反应 

分 类 号：O657.3[理学—分析化学]