Application of the indo-mo method to the calculation of hyperfine coupling constants of sulphur-containing radicals

Vinicio Galasso; Nenad Trinajstic

doi:10.1051/jcp/1973701489

All issues

Volume 70 (1973)

J. Chim. Phys., 70 (1973) 1489-1492

Abstract

Issue		J. Chim. Phys. Volume 70, 1973


Page(s)		1489 - 1492
DOI		https://doi.org/10.1051/jcp/1973701489
Published online		28 May 2017

J. Chim. Phys., Vol. 70 (1973), pp. 1489–1492

I. — Thiophen radicals

Vinicio Galasso¹ and Nenad Trinajstic²

¹ Istituto di Chimica dell’ Università di Trieste, 34127-Trieste, Italy.
² Institute Rugjer Bosković, POB 1016, 41001-Zagreb, Croatia, Yugoslavia.

Abstract

The hyperfine splitting const ants of a variety of thiophen radicals have been calculated by the INDO SCF-MO method and found to be in quite satisfactory overall agreement nth experiment. This result supports the validity of using the INDO method to provide semiquantitative predictions for sulphur-containing conjugated radicals.

Résumé

Les constantes de couplage hyperfin d’un certain nombre de radicaux thiophéniques calculées à l’aide de la méthode INDO SCF-MO sont, dans l’ensemble, en accord satisfaisant avec les valeurs expérimentales. Ce résultat montre la validité d'user la méthode INDO pour obtenir des prédictions semi- quantitatives pour les radicaux conjugués du soufre.