Improved method for estimating the ZFS parameter D for delocalized biradicals

Authors
Sandberg, KA Shultz, DA
Citation
Ka. Sandberg et Da. Shultz, Improved method for estimating the ZFS parameter D for delocalized biradicals, J PHYS ORG, 11(11), 1998, pp. 819-824
Citations number
35
Categorie Soggetti
Organic Chemistry/Polymer Science
Journal title
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
ISSN journal
08943230 → ACNP
Volume
11
Issue
11
Year of publication
1998
Pages
819 - 824
Database
ISI
SICI code
0894-3230(199811)11:11<819:IMFETZ>2.0.ZU;2-U
Abstract
An 'average' approximation for calculating the zero-field splitting paramet er, D, gives reasonable results when used to calculate D values for non-dis joint delocalized organic biradicals. When used to calculate disjoint local ized organic biradicals the D values are approximately half the experimenta l values. (C) 1998 John Whey & Sons, Ltd.