Effects of substituents on germanium-bismuth multiple bonds. A theoretical study

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