硅甲基硼烯异构化反应的量子拓扑研究  

Topological Studies on IRC Paths of the Isomerization Reaction of Silyl Borene

作　　者：石彦波[1] 郑世均[1] 孟令鹏[1] 

机构地区：[1]河北师范大学化学系,石家庄050091

出　　处：《Chinese Journal of Chemical Physics》1999年第6期703-709,共7页化学物理学报（英文）

基　　金：河北省自然科学基金!No.298171

摘　　要：采用ＲＨＦ和ＵＨＦ／６－３１Ｇ方法重新计算了文献报道的硅甲基硼烯（Ｈ３Ｓｉ－Ｂ）异构化为硅硼杂烯（Ｈ２Ｓｉ-ＢＨ）动力学过程的ＩＲＣ途径，讨论了反应中的Ｈ迁移问题，得出新的结论。着重对反应进程中的各点做了拓朴分析，讨论了反应进程中键的断裂和生成．结果表明：上述反应均经历了三员环过渡结构，找到了对于这类反应的"结构过渡区"和"结构过渡态"．"结构过渡态"超前和滞后"能量过渡态"条件同样适用于"局部协同反应"的研究．On the bases of kinetic proals study of isoimrimtion reaCtion of Hpi--B, ah initio(RHF, UHF/6- 3iG) calculations on some point of the singlet and triplet reaction paths werecamed out. It was paid more attention to the investigation of the topological properties of electIDnic density distribution along the reaction path. The breakage or fonnation of the chdricalbond in the reaCtion are also disscussed. It can be conduded from the calctilatal resultS thatthere is a transitional smicture of tabs-membered ring on the reaction path. It was alsofound 'the structure usnsition region' and 'the structure transition state' in the studied reac-tion. The present work approved further the view point we had proposed that the structuretransition state (STS) are alwayS before or behind the energy transition state (ETS). And thecondusition is also express the 'local-concerted reaCtion' successfully.

关 键 词：硅甲基硼烯 硅硼杂烯 量子拓扑分析 硼烯 异构化 

分 类 号：O613.81[理学—无机化学] O641.12[理学—化学]