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

Authors

  • Andrii Chumak V. N. Karazin Kharkiv National University
  • Ruslana Khodzhaeva V. N. Karazin Kharkiv National University
  • Olena Kharchenko V. N. Karazin Kharkiv National University
  • Volodymyr Kotlyar V. N. Karazin Kharkiv National University
  • Oleksii Kolomoitsev V. N. Karazin Kharkiv National University
  • Andrii Doroshenko V. N. Karazin Kharkiv National University

DOI:

https://doi.org/10.17721/fujcV10I1P155-174

Keywords:

1,3,5-triaryl-2-pyrazoline, pyridine, benzimidazole, spectrophotometric and fluorescence analysis, complexation, polyvalent metal ions, quantum-chemical calculations, benzothiazole, Bader's atoms-in-molecules (AIM) theory

Abstract

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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2022-07-14

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