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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Vydané v:	Journal of computational chemistry Ročník 27; číslo 12; s. 1263 - 1277
Hlavní autori:	Atanasov, Mihail, Comba, Peter, Martin, Bodo, Müller, Vera, Rajaraman, Gopalan, Rohwer, Heidi, Wunderlich, Steffen
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	Hoboken Wiley Subscription Services, Inc., A Wiley Company 01.09.2006 Wiley Subscription Services, Inc
Predmet:	ab initio methods Biochemistry Copper copper(II) bispidine complexes DFT models Molecular structure Spectrum analysis
ISSN:	0192-8651, 1096-987X
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