Is the Spin-Orbit Coupling Important in the Prediction of the (51)V Hyperfine Coupling Constants of V(IV)O(2+) Species? ORCA Versus Gaussian Performance and Biological Applications
Density functional theory calculations of the V-51 hyperfine coupling (HFC) tensor A, have been completed for eighteen (VO2+)-O-IV complexes with different donor set, electric charge and coordination geometry. A tensor was calculated with ORCA software with several functionals and basis sets taking...
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ftsassariuniiris:oai:iris.uniss.it:11388/155533 2024-04-14T08:17:57+00:00 Is the Spin-Orbit Coupling Important in the Prediction of the (51)V Hyperfine Coupling Constants of V(IV)O(2+) Species? ORCA Versus Gaussian Performance and Biological Applications MICERA, Giovanni GARRIBBA, Eugenio Micera, Giovanni Garribba, Eugenio 2011 http://hdl.handle.net/11388/155533 https://doi.org/10.1002/jcc.21862 unknown info:eu-repo/semantics/altIdentifier/wos/WOS:000294253400008 volume:32 issue:13 firstpage:2822 lastpage:2835 numberofpages:14 journal:JOURNAL OF COMPUTATIONAL CHEMISTRY http://hdl.handle.net/11388/155533 doi:10.1002/jcc.21862 info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-79960625723 info:eu-repo/semantics/article 2011 ftsassariuniiris https://doi.org/10.1002/jcc.21862 2024-03-15T04:07:24Z Density functional theory calculations of the V-51 hyperfine coupling (HFC) tensor A, have been completed for eighteen (VO2+)-O-IV complexes with different donor set, electric charge and coordination geometry. A tensor was calculated with ORCA software with several functionals and basis sets taking into account the spin-orbit coupling contribution. The results were compared with those obtained with Gaussian 03 software using the half-and-half functional BHandHLYP and 6-311g(d, p) basis set. The order of accuracy of the functionals in the prediction of A(iso), A(z) and dipolar term A(z,anis) is BHandHLYP > PBE0 >> B3PW > TPSSh >> B3LYP >> BP86 > VWN5 (for A(iso)), BHandHLYP > PBE0 >> B3PW > TPSSh > B3LYP >> BP86 > VWN5 (for A(z)), B3LYP > PBE0 similar to B3PW similar to BHandHLYP >> TPSSh > BP86 similar to VWN5 (for A(z,anis)). The good agreement in the prediction of A(z) with BHandHLYP is due to a compensation between the overestimation of A(iso) and underestimation of A(z,anis) (A(z) = A(iso) + A(z,anis)), whereas among the hybrid functionals PBE0 performs better than the other ones. BHandHLYP functional and Gaussian software are recommended when the (VO2+)-O-IV species contains only V-O and/ or V-N bonds, whereas PBE0 functional and ORCA software for (VO2+)-O-IV complexes with one or more V-S bonds. Finally, the application of these methods to the coordination environment of (VO2+)-O-IV ion in V-proteins, like vanadyl-substituted insulin, carbonic anhydrase, collagen and S-adenosylmethionine synthetase, was discussed. Article in Journal/Newspaper Orca CINECA IRIS Universitá Degli Studi di Sassari Journal of Computational Chemistry 32 13 2822 2835 |
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CINECA IRIS Universitá Degli Studi di Sassari |
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Density functional theory calculations of the V-51 hyperfine coupling (HFC) tensor A, have been completed for eighteen (VO2+)-O-IV complexes with different donor set, electric charge and coordination geometry. A tensor was calculated with ORCA software with several functionals and basis sets taking into account the spin-orbit coupling contribution. The results were compared with those obtained with Gaussian 03 software using the half-and-half functional BHandHLYP and 6-311g(d, p) basis set. The order of accuracy of the functionals in the prediction of A(iso), A(z) and dipolar term A(z,anis) is BHandHLYP > PBE0 >> B3PW > TPSSh >> B3LYP >> BP86 > VWN5 (for A(iso)), BHandHLYP > PBE0 >> B3PW > TPSSh > B3LYP >> BP86 > VWN5 (for A(z)), B3LYP > PBE0 similar to B3PW similar to BHandHLYP >> TPSSh > BP86 similar to VWN5 (for A(z,anis)). The good agreement in the prediction of A(z) with BHandHLYP is due to a compensation between the overestimation of A(iso) and underestimation of A(z,anis) (A(z) = A(iso) + A(z,anis)), whereas among the hybrid functionals PBE0 performs better than the other ones. BHandHLYP functional and Gaussian software are recommended when the (VO2+)-O-IV species contains only V-O and/ or V-N bonds, whereas PBE0 functional and ORCA software for (VO2+)-O-IV complexes with one or more V-S bonds. Finally, the application of these methods to the coordination environment of (VO2+)-O-IV ion in V-proteins, like vanadyl-substituted insulin, carbonic anhydrase, collagen and S-adenosylmethionine synthetase, was discussed. |
author2 |
Micera, Giovanni Garribba, Eugenio |
format |
Article in Journal/Newspaper |
author |
MICERA, Giovanni GARRIBBA, Eugenio |
spellingShingle |
MICERA, Giovanni GARRIBBA, Eugenio Is the Spin-Orbit Coupling Important in the Prediction of the (51)V Hyperfine Coupling Constants of V(IV)O(2+) Species? ORCA Versus Gaussian Performance and Biological Applications |
author_facet |
MICERA, Giovanni GARRIBBA, Eugenio |
author_sort |
MICERA, Giovanni |
title |
Is the Spin-Orbit Coupling Important in the Prediction of the (51)V Hyperfine Coupling Constants of V(IV)O(2+) Species? ORCA Versus Gaussian Performance and Biological Applications |
title_short |
Is the Spin-Orbit Coupling Important in the Prediction of the (51)V Hyperfine Coupling Constants of V(IV)O(2+) Species? ORCA Versus Gaussian Performance and Biological Applications |
title_full |
Is the Spin-Orbit Coupling Important in the Prediction of the (51)V Hyperfine Coupling Constants of V(IV)O(2+) Species? ORCA Versus Gaussian Performance and Biological Applications |
title_fullStr |
Is the Spin-Orbit Coupling Important in the Prediction of the (51)V Hyperfine Coupling Constants of V(IV)O(2+) Species? ORCA Versus Gaussian Performance and Biological Applications |
title_full_unstemmed |
Is the Spin-Orbit Coupling Important in the Prediction of the (51)V Hyperfine Coupling Constants of V(IV)O(2+) Species? ORCA Versus Gaussian Performance and Biological Applications |
title_sort |
is the spin-orbit coupling important in the prediction of the (51)v hyperfine coupling constants of v(iv)o(2+) species? orca versus gaussian performance and biological applications |
publishDate |
2011 |
url |
http://hdl.handle.net/11388/155533 https://doi.org/10.1002/jcc.21862 |
genre |
Orca |
genre_facet |
Orca |
op_relation |
info:eu-repo/semantics/altIdentifier/wos/WOS:000294253400008 volume:32 issue:13 firstpage:2822 lastpage:2835 numberofpages:14 journal:JOURNAL OF COMPUTATIONAL CHEMISTRY http://hdl.handle.net/11388/155533 doi:10.1002/jcc.21862 info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-79960625723 |
op_doi |
https://doi.org/10.1002/jcc.21862 |
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Journal of Computational Chemistry |
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32 |
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13 |
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2822 |
op_container_end_page |
2835 |
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