DFT models for copper(II) bispidine complexes: Structures, stabilities, isomerism, spin distribution, and spectroscopy

Various DFT and ab initio methods, including B3LYP, HF, SORCI, and LF‐density functional theory (DFT), are used to compute the structures, relative stabilities, spin density distributions, and spectroscopic properties (electronic and EPR) of the two possible isomers of the copper(II) complexes with...

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Bibliographic Details

Published in:	Journal of computational chemistry Vol. 27; no. 12; pp. 1263 - 1277
Main Authors:	Atanasov, Mihail, Comba, Peter, Martin, Bodo, Müller, Vera, Rajaraman, Gopalan, Rohwer, Heidi, Wunderlich, Steffen
Format:	Journal Article
Language:	English
Published:	Hoboken Wiley Subscription Services, Inc., A Wiley Company 01.09.2006 Wiley Subscription Services, Inc
Subjects:	ab initio methods Biochemistry Copper copper(II) bispidine complexes DFT models Molecular structure Spectrum analysis
ISSN:	0192-8651, 1096-987X
Online Access:	Get full text
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