The prototypical zinc carbene and zinc carbyne molecules ZnCH2 and HZnCH: triplet electronic ground states

Abstract

The title molecules have been examined using ab initio quantum mechanical methods and it is shown by a comparison of the theoretical and experimental IR spectra that the species prepared are triplet electronic ground states separated by about 80 kJ mol^–1; the theoretical molecular structures display a zinc–carbon single bond for the carbene and a zinc–carbon double bond for the carbyne.