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Improved method for estimating the ZFS parameter D for delocalized biradicals (1998)

Sandberg, Kay A. ; Shultz, David A.

Chichester : Wiley-Blackwell

Journal of Physical Organic Chemistry 11 (1998), S. 819-824

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ISSN: 0894-3230

Keywords: zero field splitting parameter, D ; organic biradicals ; triplets ; Chemistry ; Theoretical, Physical and Computational Chemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Physics

Notes: 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.

Additional Material: 5 Ill.

Type of Medium: Electronic Resource

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