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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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%.
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