Relative stability of multiple bonds between germanium and arsenic. A theoretical study

Substituent effects on the potential energy surface of XGeAs (X = H, Li, Na, BeH, MgH, BH2, AlH2, CH3, SiH3, NH2, PH2, OH, SH, F, and Cl) were investigated by using B3LYP and CCSD(T) methods. The isomers include structures with formal double (Ge=AsX) and triple (XGe≡As) bonds to germanium-arsenic, so a direct comparison of these types of species is possible. Our model calculations indicate that electropositively substituted Ge=AsX species are thermodynamically and kinetically more stable than their isomeric XGe≡As molecules. Moreover, the theoretical findings suggest that F, OH, NH2, and CH3 substitution prefer to shift the double bond (Ge=AsX) by forming a triple bond (XGe≡As).