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首页> 外文期刊>Polyhedron: The International Journal for Inorganic and Organometallic Chemistry >Synthesis, characterization and DFT study of a new family of pyrazole derivatives
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Synthesis, characterization and DFT study of a new family of pyrazole derivatives

机译：新型吡唑衍生物的合成，表征和DFT研究

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摘要

This work deals about the synthesis and characterization of compounds containing the pyrazole core belonging to the family of (E)-4-((3,5-dimethyl-1-(4-R-phenyl)-~1H-pyrazol-4-yl)diazenyl)benzonitrile, with possible application as ligands in inorganic chemistry. These compounds were obtained by reaction of a substituted arylhydrazine, RAC_6H_4ANHNH_2, R: 4-OCH_3, 4-CH_3, 4-F, 4-H, 4-Cl, 4-CF_3, 4-CN, 3-Cl, 3- NO_2, 2-Cl and perfluorophenylhydrazine, C_6F_5-NH_2NH; with a b-diketohydrazone precursor of formula (CH_3CO)_2C=NANHAC_6H_4A_4-CN. Analytical techniques (MP and EA) and spectroscopic methods such as UV-Vis, IR, ~1H NMR, ~(13)C NMR were employed to characterize the prepared systems. One of the synthesized compounds yielded in ethanol single crystals suitable for X-ray diffraction study. In order to model all the studied compounds and the molecular orbitals involved in the transitions, DFT and TDDFT calculations were performed. The non-variability of the bond distances suggests the robustness of the conjugated structure formed by the RAC_6H_4ApyrazoleAN=NAbenzonitrile rings, which is poorly affected by the change of the substituents over the phenyl ring.
机译：这项工作涉及化合物的合成和表征包含吡唑核心属于（E）-4-（（3,5-二甲基-1-（4-R-苯基）-〜1H-吡唑-4-基）二氮烯基）苄腈，可能在无机化学中用作配体。这些化合物是通过取代的芳基肼RAC_6H_4ANHNH_2，R：4-OCH_3、4-CH_3、4-F，4-H，4-Cl，4-CF_3、4-CN，3-Cl，3-NO_2反应制得的，2-Cl和全氟苯基肼，C_6F_5-NH_2NH;具有式（CH_3CO）_2C = NANHAC_6H_4A_4-CN的b-二酮hydr前体。分析技术（MP和EA）和光谱方法（例如UV-Vis，IR，〜1H NMR，〜（13）C NMR）用于表征制备的系统。一种合成的化合物产生适合于X射线衍射研究的乙醇单晶。为了模拟所有涉及过渡的化合物和分子轨道，进行了DFT和TDDFT计算。键距的不变性表明由RAC_6H_4ApyrazoleAN = NA苄腈环形成的共轭结构的坚固性，该稳定性受苯环上取代基变化的影响很小。

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