Substituent Effects on the Geometries and Energies of the Antimony-Silicon Multiple Bond

作者：Wen Xiang Ting; Li Yu Chi; Su Ming Der^*

来源：Bulletin of the Chemical Society of Japan, 2014, 87(7): 816-818.

DOI：10.1246/bcsj.20140041

Substituent effects on the potential energy surface of XSiSb (X = H, Li, Na, BeH, MgH, BH2, AlH2, CH3(,) SiH3, NH2, PH2, OH, SH, F, and Cl) were investigated by using B3LYP/Def2-TZVR B3PW91/Def2-TZVPP, and CCSD(T) methods. The isomers include structures with formal double (Si=SbX) and triple (XSiSb) bonds to silicon-antimony, so a direct comparison of these types of species is possible. Our model calculations indicate that electropositively substituted Si=SbX species are thermodynamically and kinetically more stable than their isomeric XSi.-Sb molecules. Moreover, the theoretical findings suggest that F, OH, NH2, and CH3 substitutions prefer to shift the double bond (Si=SbX) by forming a triple bond (XSi-Sb).

• 出版日期2014-7-15