On the structure of zinc(II) coordination compounds with l-histidine

Abstract

Spatial and electronic structures of various zinc(II) coordination compounds containing different L-histidine forms are quantum-chemically calculated with the HyperChem 8.0 software taking into account the effect of the solvent (water). Geometry optimization is performed by molecular mechanics, the semiempirical MNDO/d method, and the Polak-Ribiere nonlinear conjugate gradient method. Molecular geometry is optimized in the three-dimensional space without symmetry constraints. IR spectroscopy, C-13 NMR, and XRD methods are used to determine the composition, structure, and geometry of the coordination site of the zinc(II) complex with L-histidine