Diphenylcarbene: INDO calculations on several geometrical conformations

Abstract

INDO Calculations on diphenylcarbene indicate that the triplet state is more stable than the singlet by ca. 4 kcal mol^–1 and that the two states should interconvert very rapidly. These results are compared with experimental data on diphenylcarbene and also with those of the parent, methylene. The calculations confirm the planar fluorenylidene to have a triplet ground state, whereas two as yet unknown carbenes are predicted to have singlet ground states.