Molecular Switches of the LD-CISSS Type Based on Ni(II) Azomethine Bis-Chelate Complexes. Quantum Chemical Modeling

N. N. Kharabayev; Харабаев Н. Н.; A. G. Starikov; Стариков А. Г.; V. I. Minkin; Минкин В. И.

doi:10.31857/S0132344X23700275

Molecular Switches of the LD-CISSS Type Based on Ni(II) Azomethine Bis-Chelate Complexes. Quantum Chemical Modeling

Autores: Kharabayev N.N.¹, Starikov A.G.¹, Minkin V.I.¹
Afiliações:
1. Research Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russia
Edição: Volume 49, Nº 8 (2023)
Páginas: 485-492
Seção: Articles
URL: https://cardiosomatics.ru/0132-344X/article/view/667490
DOI: https://doi.org/10.31857/S0132344X23700275
EDN: https://elibrary.ru/SARRHQ
ID: 667490

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Resumo

(DFT/B3LYP/6-311++G(d,p)) calculations were performed to study Ni(II) azomethine bis-chelates with photoactive moieties (imidazole and benzimidazole derivatives of azo compounds, azomethines, and stilbenes) exhibiting the behavior of molecular magnetic switches by the light-driven coordination-induced spin state switching (LD-CISSS) mechanism. The structural and energy characteristics of the complexes favorable to or restricting the applicability of these complexes as molecular switches were determined.

Palavras-chave

quantum chemical modeling, molecular magnetic switches, coordination compounds, stereoisomerization

Bibliografia

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