Blv. Prasad et Tp. Radhakrishnan, ZERO-FIELD SPLITTING PARAMETERS OF DIRADICALS AND THE ELUSIVE CASE OFTETRAMETHYLENEETHANE, Journal of molecular structure. Theochem, 361, 1996, pp. 175-180
We show that the semiempirical Austin Model 1/CI method provides good
theoretical estimates of the zero field splitting (ZFS) parameters of
organic diradicals. The elusive case of the tetramethyleneethane (TME)
diradical is analyzed and it is found that the inclusion of sufficien
t Ct leads to a triplet ground state at some twisted geometries. The c
omputed ZFS values of TME at these geometries are compared with experi
mental data.