2014 Volume 87 Issue 7 Pages 816-818
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-TZVP, B3PW91/Def2-TZVPP, and CCSD(T) methods. The isomers include structures with formal double (Si=SbX) and triple (XSi≡Sb) 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).
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