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DFT Calculations of 51 V Solid-State NMR Parameters of Vanadium(V) Model Complexes

✍ Scribed by Gutmann, Torsten; Schweitzer, Annika; Wächtler, Maria; Breitzke, Hergen; Buchholz, Axel; Plass, Winfried; Buntkowsky, Gerd

Book ID
120201038
Publisher
Oldenbourg Wissenschaftsverlag
Year
2008
Tongue
German
Weight
345 KB
Volume
222
Category
Article
ISSN
0942-9352

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✍ Mark P. Waller; Michael Bühl; K. R. Geethalakshmi; Dongqi Wang; Walter Thiel 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 348 KB

## Abstract ^51^V NMR chemical shifts calculated from QM/MM‐optimized (QM=quantum mechanical; MM=molecular mechanical) models of vanadium‐dependent chloroperoxidase (VCPO) are presented. An extensive number of protonation states for the vanadium cofactor (active site of the protein) and a number of