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On the prediction of 51V hyperfine coupling constants in VIVO complexes through DFT methods

Micera, Giovanni and Garribba, Eugenio (2009) On the prediction of 51V hyperfine coupling constants in VIVO complexes through DFT methods. Dalton Transactions, Vol. 2009 (11), p. 1914-1918. eISSN 1477-9234. Article.

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DOI: 10.1039/b819620f

Abstract

Density functional theory (DFT) calculations of the 51V hyperfine coupling constants for 22 representative VIVO complexes with different donor set, electric charge and geometry were performed with Gaussian 03 software. The prediction of A tensor was carried out with five functionals (B3LYP, B3P86, B3PW91, BHandHLYP and BHandH) and four basis sets (6-31g, 6-311g, 6-311+g and 6-311g(d,p)). An excellent agreement with the experimental Az value (Azexptl) was obtained using half-and-half hybrid functionals, such as BHandHLYP or BHandH. They, coupled with the 6-311g(d,p) basis set, yield deviations from |Az|exptl lower than 5% and, in most of the cases, lower than 3%.

Item Type:Article
ID Code:3736
Status:Published
Refereed:Yes
Uncontrolled Keywords:Density functional theory (DFT), 51V hyperfine coupling constants, VIVO complexes
Subjects:Area 03 - Scienze chimiche > CHIM/03 Chimica generale e inorganica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:Royal Society of Chemistry
eISSN:1477-9234
Deposited On:15 Apr 2010 13:45

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