信阳师范学院学报（自然科学版）2016，Vol.29Issue(3)：363-367,5.DOI:10.3969/j.issn.1003-0972.2016.03.014
硅苯-Cr（CO）3配合物与 H2O 的加成反应的计算研究
Computational Study on the Addition Reactions of Silabenzene-Cr(CO)3 Complex with H2 O
摘要
Abstract
Density functional theory (DFT)calculations were performed to investigate the reaction mecha-nism and potential energy surface of the 1,2-and 1,4-addition reactions of silabenzene-Cr(CO)3 complex (R) with H 2 O.The influences of the number of H 2 O molecule,mesityl substituent at Si atom,and tetrahydrofuran as a solvent on the energy surface of the reactions were also explored.The obtained results indicated that R may react with monomer,dimer and trimer of H 2 O respectively.The dimer of H 2 O adds to R more readily kinetical-ly than the corresponding monomer and trimer.The coordination of silabenzene to the tricarbonylmetal center of Cr(CO)3 had only a little influences on the kinetic properties of the addition reactions.However,it had a much unfavorable effects on the thermodynamic properties,especially for 1,4-addition.The complete regioselectivity for the addition of H 2 O to R was determined mainly by thermodynamic factor.Mesityl substituent with large volume had an adverse effect on the potential energy surface of 1,2-and 1,4-addition reactions.Tetrahydrofuran as a solvent had an unfavorable influence on the title reactions both thermodynamically and kinetically.关键词
硅苯-Cr(CO)3 配合物/加成反应/反应机理/密度泛函理论/位置选择性Key words
silabenzene-Cr(CO)3 complex/addition reaction/reaction mechanism/density functional theo-ry/regioselectivity分类
化学化工引用本文复制引用
曾小兰,张婉怡,王岩..硅苯-Cr（CO）3配合物与 H2O 的加成反应的计算研究[J].信阳师范学院学报（自然科学版）,2016,29(3):363-367,5.基金项目
河南省基础与前沿技术研究计划项目(142300410194) （142300410194）
