A theoretical study of substituent effects on germanium-phosphorus triple bonds

The substituent effects on germanium-phosphorus triple bonds was discussed. The isomerization reactions of singlet XGeP were investigated using B3LYP and CCSD(T) calculations. The analysis showed that electronegative and π-electron-donating substituents (X) stabilized the XGe≡P triply bonded species in a kinetic sense, although germanium was found to be less reluctant to form Ge=P doubly bonded than Ge≡P triply bonded compounds.