1,3-二己基-5-苯基-2-吡唑啉衍生物与多价金属离子的络合:量子化学模型和实验研究

IF 0.4 Q4 CHEMISTRY, ANALYTICAL
A. Chumak, Ruslana Khodzhaeva, Olena Kharchenko, V. Kotlyar, O. Kolomoitsev, Andrii Doroshenko
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引用次数: 0

摘要

合成了1位有吡啶环的1,3,5-三芳基-2-吡唑啉衍生物和3位有2-苯并咪唑或2-苯并噻唑环的衍生物。研究了其在极性相近的非质子乙腈和质子甲醇溶剂中的光谱性质,并阐明了其在乙腈中与镉和汞离子的络合作用。应用Bader's atoms-in-molecules (AIM)理论对标题分子的构象结构和与不同性质的多价金属(Mg, Zn, Cd, Pb, Hg, Ba)形成的1:1化学计量配合物进行了量子化学建模。揭示了苯并噻唑衍生物的金属离子结合位点发生“氮-硫”切换的主要可能性,并使该化合物有可能被归类为“智能配体”。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Complexation of 1,3-dihetaryl-5-phenyl-2-pyrazoline Derivatives with Polyvalent Metal Ions: Quantum Chemical Modeling and Experimental Investigation
1,3,5-Triaryl-2-pyrazoline derivatives with a pyridine ring in position 1 and 2-benzimidazolyl or 2-benzothiazolyl bicycles in position 3 were synthesized. Spectral properties in solvents of similar polarity, i.e. aprotic acetonitrile and in protic methanol, were studied, complexation with cadmium and mercury ions in acetonitrile was elucidated as well. Quantum-chemical modeling with application of the elements of Bader's atoms-in-molecules (AIM) theory of the title molecules conformational structure and 1:1 stoichiometry complexes formed with polyvalent metals of various nature (Mg, Zn, Cd, Pb, Hg, Ba) was conducted. The principal possibility of “nitrogen-sulfur” switching of the metal ions binding sites for the benzothiazole derivative was revealed, and makes possible to classify this compound as “smart ligand”.
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来源期刊
French-Ukrainian Journal of Chemistry
French-Ukrainian Journal of Chemistry CHEMISTRY, ANALYTICAL-
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