Ab initio Study on Structures and Isomerization of Magnesium Fluorosilylenoid H2SiFMgF
Ab initio Study on Structures and Isomerization of Magnesium Fluorosilylenoid H2SiFMgF作者机构：Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education Hangzhou Normal University Hangzhou 310012 China School of Chemistry and Chemical Engineering Shandong University Ji'nan 250100 China
出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)
年 卷 期：2008年第21卷第6期
页 面：541-546页
核心收录：
学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070302[理学-分析化学] 0703[理学-化学] 0702[理学-物理学]
主 题：Magnesium fluorosilylenoid Ab initio calculation B3LYP/6-31G(d p) theory Isomerization
摘 要：The structures and isomerization of magnesium fluorosilylenoid H2SiFMgF were investigated by ab initio molecular orbital theory. Four equilibrium structures and three isomeric transition states were located and fully optimized at the B3LYP/6-31G（d,p） and G3MP2B3 levels, respectively. Based on the B3LYP/6- 31G（d,p） optimized geometries, harmonic frequencies of various structures were obtained and 29Si chemical shifts were calculated. The solvent effects were investigated by means of the polarizable continuum model using THF as a solvent at B3LYP/6-31G（d,p） level. Isomerization paths for isomers were confirmed by intrinsic reaction coordinate calculations. The calculated results show that tetrahedral structure has the lowest energy and is the most stable; tetrahedral, three-membered ring, and p-complex structures are suggested to be the experimentally detectable ones; and a-complex structure has the highest energy and will not exist.
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