Coordination Compounds of Bivalent Metals with (Z)-4-(2-Hydroxy-5-nitrophenyl)hydrazono-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one: Crystal and Molecular Structure of C16H13N5O4
Coordination Compounds of Bivalent Metals with (Z)-4-(2-Hydroxy-5-nitrophenyl)hydrazono-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one: Crystal and Molecular Structure of C16H13N5O4
Синтезированы и выделены в кристаллическом состоянии пять новых координационных соединений металлов с (Z)-4-(2-гидрокси-5-нитрофенил)гидразоно-3-метил-1-фенил-1Н-пиразол-5(4Н)-оном (${{{\text{H}}}_{2}}{\text{L}}$). Методом РСА установлена кристаллическая и молекулярная структура ${{{\text{H}}}_{2}}{\text{L}}{\text{.}}$ Органическая молекула существует в кристаллическом состоянии в виде почти плоского гидразотаутомера, стабилизированного внутримолекулярными водородными связями. Координация металлами осуществляется тридентатно-хелатно, что подтверждено результатами ИК-, электронной, ЯМР 1Н, ЭПР спектроскопии и квантово-химическим моделированием DFT/B3LYP. Изучены колористические и фунгицидные свойства ${{{\text{H}}}_{2}}{\text{L}}$ и его металлокомплексов.
Five novel metal coordination compounds with (Z)-4-(2-hydroxy-5-nitrophenyl)hydrazono-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one (H2L) have been prepared and isolated in crystalline state. Crystal and molecular structure of H2L have been established by X-ray diffraction study. A molecule of the organic compound exists in crystal state as a nearly flat hydrazo tautomer stabilized by intramolecular hydrogen bonds. Metal coordination is tridentate chelate, which has been confirmed by IR, electronic, 1H NMR, and EPR spectroscopy and DFT/B3LYP quantum chemical modeling. Coloristic and fungicidal properties of H2L and its metal complexes have been studied. © 2018, Pleiades Publishing, Ltd.
производные гидразопиразолонов, Crystal structure, Crystal and molecular structure, Crystalline materials, Fungicidal properties, квантово-химическое моделирование металлокомплексов, комплексы с переходными металлами, Hydrogen bonds, Crystalline state, Metal complexes, Metals, Electron spin resonance spectroscopy, РСА металлокомплексов, Coordination compounds, Molecular structure, Quantum chemistry, Intra-molecular hydrogen bonds, Metal coordination
производные гидразопиразолонов, Crystal structure, Crystal and molecular structure, Crystalline materials, Fungicidal properties, квантово-химическое моделирование металлокомплексов, комплексы с переходными металлами, Hydrogen bonds, Crystalline state, Metal complexes, Metals, Electron spin resonance spectroscopy, РСА металлокомплексов, Coordination compounds, Molecular structure, Quantum chemistry, Intra-molecular hydrogen bonds, Metal coordination
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