Complexation of 1,3-dihetaryl-5-phenyl-2-pyrazoline Derivatives with Polyvalent Metal Ions: Quantum Chemical Modeling and Experimental Investigation

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 a...

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Veröffentlicht in:French-Ukrainian journal of chemistry 2022, Vol.10 (1), p.155-174
Hauptverfasser: Chumak, Andrii, Khodzhaeva, Ruslana, Kharchenko, Olena, Kotlyar, Volodymyr, Kolomoitsev, Oleksii, Doroshenko, Andrii
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container_issue 1
container_start_page 155
container_title French-Ukrainian journal of chemistry
container_volume 10
creator Chumak, Andrii
Khodzhaeva, Ruslana
Kharchenko, Olena
Kotlyar, Volodymyr
Kolomoitsev, Oleksii
Doroshenko, Andrii
description 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”.
doi_str_mv 10.17721/fujcV10I1P155-174
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title Complexation of 1,3-dihetaryl-5-phenyl-2-pyrazoline Derivatives with Polyvalent Metal Ions: Quantum Chemical Modeling and Experimental Investigation
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