Gutmann, T. ; Schweitzer, A. ; Wächtler, M. ; Breitzke, H. ; Blichholz, A. ; Plass, W. ; Buntkowsky, G. (2008)
DFT Calculations of (51)V Solid-State NMR Parameters of Vanadium(V) Model Complexes.
In: Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics, 222 (8-9)
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
Two cis-dioxovanadium(V) complexes and three monoxovanadium(V) complexes with different coordination numbers and ligand Spheres. serving as model complexes for vanadium haloperoxidases, were studied by (51)V solid-state NMR spectroscopy. The most important (51)V solid-state NMR parameters (quadrupolar coupling constant C(Q), asymmetry of the EFG tensor eta(Q), isotropic chemical shift delta(iso), chemical shift anisotropy delta(sigma), asymmetry of the CSA tensor eta(sigma) and the Euler angles alpha, beta and gamma) describing the quadrupolar and chemical shift anisotropy interactions were determined theoretically with DFT methods employing the B3LYP functional and experimentally using genetic fitting algorithms. Calculations of delta(iso) values were treated with different referencing values of VOCl(3) computed with different-sized basis Sets using the "counterpoise method". The calculated C(Q) values were discussed in terms of the quadrupolar moment Q. Absolute tensor orientations of CSA and EFG tensors were computed by DFT. These orientations were found to correlate to structural features of the model complexes.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2008 |
| Autor(en): | Gutmann, T. ; Schweitzer, A. ; Wächtler, M. ; Breitzke, H. ; Blichholz, A. ; Plass, W. ; Buntkowsky, G. |
| Art des Eintrags: | Bibliographie |
| Titel: | DFT Calculations of (51)V Solid-State NMR Parameters of Vanadium(V) Model Complexes |
| Sprache: | Englisch |
| Publikationsjahr: | 2008 |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics |
| Jahrgang/Volume einer Zeitschrift: | 222 |
| (Heft-)Nummer: | 8-9 |
| URL / URN: | http://apps.webofknowledge.com/full_record.do?product=WOS&se... |
| Kurzbeschreibung (Abstract): | Two cis-dioxovanadium(V) complexes and three monoxovanadium(V) complexes with different coordination numbers and ligand Spheres. serving as model complexes for vanadium haloperoxidases, were studied by (51)V solid-state NMR spectroscopy. The most important (51)V solid-state NMR parameters (quadrupolar coupling constant C(Q), asymmetry of the EFG tensor eta(Q), isotropic chemical shift delta(iso), chemical shift anisotropy delta(sigma), asymmetry of the CSA tensor eta(sigma) and the Euler angles alpha, beta and gamma) describing the quadrupolar and chemical shift anisotropy interactions were determined theoretically with DFT methods employing the B3LYP functional and experimentally using genetic fitting algorithms. Calculations of delta(iso) values were treated with different referencing values of VOCl(3) computed with different-sized basis Sets using the "counterpoise method". The calculated C(Q) values were discussed in terms of the quadrupolar moment Q. Absolute tensor orientations of CSA and EFG tensors were computed by DFT. These orientations were found to correlate to structural features of the model complexes. |
| Freie Schlagworte: | solid-state nmr vanadium haloperoxidase dft quadrupolar interaction chemical shift anisotropy substituted n-salicylidenehydrazides anisotropic shielding tensors aluminum orthovanadate alvo4 density-functional theory gaussian-basis sets x-ray-structure supramolecular interactions dependent haloperoxidases oxovanadium(v) complexes relative orientation |
| Zusätzliche Informationen: | 376CU Times Cited:14 Cited References Count:71 |
| Fachbereich(e)/-gebiet(e): | 07 Fachbereich Chemie 07 Fachbereich Chemie > Eduard Zintl-Institut > Fachgebiet Physikalische Chemie |
| Hinterlegungsdatum: | 27 Okt 2014 20:41 |
| Letzte Änderung: | 28 Mai 2019 13:23 |
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