A stable species with a formal GeC triple bond – a theoretical study

The isomerization of triplet and singlet HCGeF to CGe(H)(F) and to (H)(F)CGe have been studied by various computational methods. Our theoretical investigations suggest that electronegative halogen groups can considerably stabilize a carbon–germanium triple bond. In particular, triplet HCGeF, rather than singlet HCGeF, is predicted to be a promising candidate for isolation as a long-lived molecule.