Relative Stability of Multiple Bonds between Germanium and Stibium. A Theoretical Study. Issue 10 (18th September 2015)

• Record Type: Journal Article
• Authors: Huang, Cheng‐Chieh; Wen, Xiang‐Ting; Li, Yu‐Chi; Su, Ming‐Der
• Is Part Of: Journal of the Chinese Chemical Society. Volume 62:Issue 10(2015:Oct.)
• Page Start: 906
• Page End: 909
• Publication Date: 2015-09-18
• Subjects: Chemistry -- Periodicals; Electronic journals; 540.5
• DOI: 10.1002/jccs.201500224
• Languages: English
• ISSNs: 0009-4536

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>Substituent effects on the potential energy surface of XGeSb (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 CCSD (T)//B3LYP/Def2‐TZVP methods. The isomers include structures with formal double (Ge=SbX) and triple (Xge=Sb) bonds to germanium‐stibium, so a direct comparison of these types of species is possible. Our model calculations indicate that electropositively substituted Ge=SbX species are thermodynamically and kinetically more stable than their isomeric Xge=Sb molecules. Moreover, the theoretical findings suggest that only the organic substitutions (such as CH₃) can make triply bonded Xge=Sb molecule more stable than the doubly bonded Ge=SbX species.</p> </abstract>