Improved method for estimating the ZFS parameterD for delocalized biradicals

Autor:	David A. Shultz, Kay A. Sandberg
Rok vydání:	1998
Předmět:	Delocalized electron Computational chemistry Chemistry Organic Chemistry Improved method Disjoint sets Physics::Chemical Physics Physical and Theoretical Chemistry Molecular physics
Zdroj:	Journal of Physical Organic Chemistry. 11:819-824
ISSN:	1099-1395 0894-3230
DOI:	10.1002/(sici)1099-1395(1998110)11:11<819::aid-poc72>3.0.co;2-w
Popis:	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.
Databáze:	OpenAIRE
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