On the structure of zinc(II) coordination compounds with l-histidine
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...
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| Главные авторы: | , |
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| Формат: | Статья |
| Язык: | English |
| Опубликовано: |
PLEIADES PUBLISHING INC
2020
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| Темы: | |
| Online-ссылка: | https://dspace.ncfu.ru/handle/20.500.12258/11479 |
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| Краткое описание: | 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 |
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