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

Chumak, Andrii; Khodzhaeva, Ruslana; Kharchenko, Olena; Kotlyar, Volodymyr; Kolomoitsev, Oleksii; Doroshenko, Andrii

doi:10.17721/fujcV10I1P155-174

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

Тип публікації :

Стаття

Дата випуску :

2022

Автор(и) :

Chumak, Andrii

Khodzhaeva, Ruslana

Kharchenko, Olena

Kotlyar, Volodymyr

Kolomoitsev, Oleksii

Doroshenko, Andrii

Мова основного тексту :

Англійська

eKNUTSHIR URL :

https://ir.library.knu.ua/handle/15071834/25387

DOI :

10.17721/fujcV10I1P155-174

Журнал :

French-Ukrainian Journal of Chemistry

Том :

10

Випуск :

1

ISSN :

2312-3222

Початкова сторінка :

155

Кінцева сторінка :

174

Цитування :

[APA 7] Chumak, A., Khodzhaeva, R., Kharchenko, O., Kotlyar, V., Kolomoitsev, O., & Doroshenko, A. (2022). Complexation of 1,3-dihetaryl-5-phenyl-2-pyrazoline Derivatives with Polyvalent Metal Ions: Quantum Chemical Modeling and Experimental Investigation. French-Ukrainian Journal of Chemistry, 10(1), 155–174. https://doi.org/10.17721/fujcV10I1P155-174

[ДСТУ] Complexation of 1,3-dihetaryl-5-phenyl-2-pyrazoline Derivatives with Polyvalent Metal Ions: Quantum Chemical Modeling and Experimental Investigation / A. Chumak et al. French-Ukrainian Journal of Chemistry. 2022. Vol. 10, no. 1. P. 155—174. DOI: 10.17721/fujcV10I1P155-174 (date of access: 25.07.2026).

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”.

Ключові слова :

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

Файл(и) :

Завантажити

Формат :

Adobe PDF

Розмір :

1.71 MB

Контрольна сума :

(MD5):2a1baa63cf598e35ed5d1df884dda91f

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