Theoretical study of a vanadate peptide complex
Michael Bühl,
Corresponding Author
Michael Bühl
Organisch-Chemisches Institut, Universität Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland
Organisch-Chemisches Institut, Universität Zürich, Winterthurerstrasse 190, CH-8057 Zürich, SwitzerlandSearch for more papers by this authorMichael Bühl,
Corresponding Author
Michael Bühl
Organisch-Chemisches Institut, Universität Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland
Organisch-Chemisches Institut, Universität Zürich, Winterthurerstrasse 190, CH-8057 Zürich, SwitzerlandSearch for more papers by this authorFirst published: 29 July 1999
Citations: 14
Abstract
Optimized geometries (BP86/I) and 51V-NMR chemical shifts (GIAO-B3LYP/I) are reported for selected [VO(OH)(OH2)(glygly′)] isomers, deprotonated forms thereof, and [VO(OH)(glygly′)] (glygly′=H2NCH2CONCH2COO). The δ(51V) values are quite sensitive to structural details in the first and second coordination spheres of the vanadium center. In the deprotonated forms, the water molecule is not bound to vanadium, suggesting that the coordination geometry about vanadium can be sensitive to the pH value. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 1254–1261, 1999
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