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Optimized geometries (BP86/I) and computed 51 V NMR chemical shifts (GIAO-B3LYP/I) are reported for selected [VO(OH)(OH 2 )(glyser')] isomers and deprotonated forms thereof (glyser'=H 2 N-CH 2 -CO-N-CH(CH 2 OH)-COO). The serine moiety can coordinate either with its carboxylic or with its alcoholic function, in accord with experiment. As found previously...
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