CAJ | 학술논문

采用密度泛函理论方法研究了 H2 S 及 CH3 SH 与硅锡烯的加成反应的微观机理和势能剖面．计算结果表明，所研究反应由多步机理组成且反应的初始步骤为 H2 S 或 CH3 SH 对硅锡烯的亲核进攻．反应过程中Si（Sn）－ S 键总是先于 Sn（Si）－ H 键形成．形成 Si － S 键的反应在动力学上比形成 Sn － S 键的反应有利，且主要由能量因素决定．CH3 SH 作为亲核反应试剂比 H2 S 更活泼．
채용밀도범함이론방법연구료 H2 S 급 CH3 SH 여규석희적가성반응적미관궤리화세능부면．계산결과표명，소연구반응유다보궤리조성차반응적초시보취위 H2 S 혹 CH3 SH 대규석희적친핵진공．반응과정중Si（Sn）－ S 건총시선우 Sn（Si）－ H 건형성．형성 Si － S 건적반응재동역학상비형성 Sn － S 건적반응유리，차주요유능량인소결정．CH3 SH 작위친핵반응시제비 H2 S 경활발．
The mechanism and potential energy surface of the addition reactions of H2 S and CH3 SH to silas‐tannene were studied by using density functional theory (DFT ) .The obtained results show that all reactions consist of a multi‐step mechanism and the initial step of the reactions is a nucleophilic attack of H2 S or CH3 SH toward silastannene .The formation of Si - S or Sn - S bond is always prior to that of Sn - H or Si - H bond in all studied reactions .The reactions involving a forming Si - S bond are more favorable than those containing a forming Sn - S bond kinetically ,which is determined by energy factor .CH3 SH as a nucleophile is more reactive toward silastannene than H2 S .