ZERO-FIELD SPLITTING PARAMETERS OF DIRADICALS AND THE ELUSIVE CASE OFTETRAMETHYLENEETHANE

Authors
PRASAD BLV RADHAKRISHNAN TP
Citation
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
Citations number
23
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
361
Year of publication
1996
Pages
175 - 180
Database
ISI
SICI code
0166-1280(1996)361:<175:ZSPODA>2.0.ZU;2-I
Abstract
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.