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Improved method for estimating the ZFS parameter D for delocalized biradicals
Author(s) -
Sandberg Kay A.,
Shultz David A.
Publication year - 1998
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/(sici)1099-1395(1998110)11:11<819::aid-poc72>3.0.co;2-w
Subject(s) - delocalized electron , disjoint sets , chemistry , field (mathematics) , computational chemistry , zero (linguistics) , statistical physics , combinatorics , organic chemistry , pure mathematics , physics , mathematics , linguistics , philosophy
An ‘average’ approximation for calculating the zero‐field splitting parameter, D , gives reasonable results when used to calculate D values for non‐disjoint delocalized organic biradicals. When used to calculate disjoint localized organic biradicals the D values are approximately half the experimental values. © 1998 John Wiley & Sons, Ltd.