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Theoretical study of a vanadate peptide complex
Author(s) -
Bühl Michael
Publication year - 1999
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199909)20:12<1254::aid-jcc5>3.0.co;2-f
Subject(s) - deprotonation , vanadium , vanadate , chemistry , molecule , crystallography , center (category theory) , inorganic chemistry , computational chemistry , stereochemistry , ion , organic chemistry
Optimized geometries (BP86/I) and 51 V‐NMR chemical shifts (GIAO‐B3LYP/I) are reported for selected [VO(OH)(OH 2 )(glygly′)] isomers, deprotonated forms thereof, and [VO(OH)(glygly′)] (glygly′=H 2 NCH 2 CONCH 2 COO). The δ( 51 V) 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