Gutmann, Torsten ; Schweitzer, Annika ; Wächtler, Maria ; Breitzke, Hergen ; Buchholz, Axel ; Plass, Winfried ; Buntkowsky, Gerd (2021)
DFT Calculations of ⁵¹V Solid-State NMR Parameters of Vanadium(V) Model Complexes.
In: Zeitschrift für Physikalische Chemie, 222 (8-9)
doi: 10.26083/tuprints-00019688
Artikel, Zweitveröffentlichung, Verlagsversion
Kurzbeschreibung (Abstract)
Two cis-dioxovanadium(V) complexes and three monooxovanadium(V) complexes with different coordination numbers and ligand spheres, serving as model complexes for vanadium haloperoxidases, were studied by ⁵¹V solid-state NMR spectroscopy. The most important ⁵¹V solidstate NMR parameters (quadrupolar coupling constant CQ, asymmetry of the EFG tensor ηQ, isotropic chemical shift δiso, chemical shift anisotropy δσ, asymmetry of the CSA tensor ησ and the Euler angles α, β and γ) 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 δiso values were treated with different referencing values of VOCl₃ computed with different-sized basis sets using the "counterpoise method". The calculated CQ 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: | 2021 |
| Autor(en): | Gutmann, Torsten ; Schweitzer, Annika ; Wächtler, Maria ; Breitzke, Hergen ; Buchholz, Axel ; Plass, Winfried ; Buntkowsky, Gerd |
| Art des Eintrags: | Zweitveröffentlichung |
| Titel: | DFT Calculations of ⁵¹V Solid-State NMR Parameters of Vanadium(V) Model Complexes |
| Sprache: | Englisch |
| Publikationsjahr: | 2021 |
| Verlag: | De Gruyter |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Zeitschrift für Physikalische Chemie |
| Jahrgang/Volume einer Zeitschrift: | 222 |
| (Heft-)Nummer: | 8-9 |
| DOI: | 10.26083/tuprints-00019688 |
| URL / URN: | https://tuprints.ulb.tu-darmstadt.de/19688 |
| Zugehörige Links: | |
| Herkunft: | Zweitveröffentlichungsservice |
| Kurzbeschreibung (Abstract): | Two cis-dioxovanadium(V) complexes and three monooxovanadium(V) complexes with different coordination numbers and ligand spheres, serving as model complexes for vanadium haloperoxidases, were studied by ⁵¹V solid-state NMR spectroscopy. The most important ⁵¹V solidstate NMR parameters (quadrupolar coupling constant CQ, asymmetry of the EFG tensor ηQ, isotropic chemical shift δiso, chemical shift anisotropy δσ, asymmetry of the CSA tensor ησ and the Euler angles α, β and γ) 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 δiso values were treated with different referencing values of VOCl₃ computed with different-sized basis sets using the "counterpoise method". The calculated CQ 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. |
| Status: | Verlagsversion |
| URN: | urn:nbn:de:tuda-tuprints-196884 |
| Zusätzliche Informationen: | Keywords: Solid-State NMR, Vanadium, Haloperoxidase, DFT, Quadrupolar Interaction, Chemical Shift Anisotropy |
| Sachgruppe der Dewey Dezimalklassifikatin (DDC): | 500 Naturwissenschaften und Mathematik > 540 Chemie |
| Fachbereich(e)/-gebiet(e): | 07 Fachbereich Chemie 07 Fachbereich Chemie > Eduard Zintl-Institut > Fachgebiet Physikalische Chemie |
| Hinterlegungsdatum: | 01 Okt 2021 11:31 |
| Letzte Änderung: | 04 Okt 2021 05:56 |
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