Relative stability of multiple bonds between silicon and bismuth. A theoretical study

► The B3LYP, B3PW91, and CCSD(T) computational methods were used. ► The electropositively substituted SiBiX species are the most stable species. ► F and OH substitutions prefer to form a triply bonded XSiBi. ► These conclusions are based on both the thermodynamic and the kinetic viewpoints.