Theoretical DFT Investigation of Structure and Electronic Properties of η5-Cyclopentadienyl Half-Sandwich Organochalcogenide Complexes : научное издание

Oyeniyi G.T.; Melchakova Iu. A.; Polyutov S.P.; Avramov P.V.

Дополнительные ссылки: eLibrary

База данных: Каталог библиотеки СФУ

Библиографическое описание: Theoretical DFT Investigation of Structure and Electronic Properties of η5-Cyclopentadienyl Half-Sandwich Organochalcogenide Complexes : научное издание / G. T. Oyeniyi [et al.]. - Текст : непосредственный // Electronics. - 2023. - Т. 12, № 12. - P. 2738. - ISSN 2079-9292, DOI 10.3390/electronics12122738.

Аннотация: For the first time, an extensive theoretical comparative study of the electronic structure and spectra of the η5-cyclopentadienyl half-sandwich [(Cp)(EPh3)], E = Se, Te) organochalcogenides was carried out using direct space electronic structure calculations within hybrid, meta, and meta-hybrid DFT GGA functionals coupled with double-ζ polarized 6-31G* and correlation-consistent triple-zeta cc-pVTZ-pp basis sets. The absence of covalent bonding between the cyclopentadienyl (Cp) ligands and Te/Se coordination centers was revealed. It was found that the chalcogens are partially positively charged and Cp ligands are partially negatively charged, which directly indicates a visible ionic contribution to Te/Se-Cp chemical bonding. Simulated UV–Vis absorption spectra show that all complexes have a UV-active nature, with a considerable shift in their visible light absorption due to the addition of methyl groups. The highest occupied molecular orbitals exhibit π-bonding between the Te/Se centers and Cp rings, although the majority of the orbital density is localized inside the Cp π-system. The presence of the chalcogen atoms and the extension of π-bonds across the chalcogen-ligand interface make the species promising for advanced photovoltaic and light-emitting applications.

Год издания: 2023

Авторы: Oyeniyi G.T. , Melchakova Iu. A. , Polyutov S.P. , Avramov P.V.

Издательство: MDPI AG, Basel

Источник: Electronics

Выпуск: Т. 12, № 12

Номера страниц: 2738

Держатель оригинала документа: Department of Chemistry, Kyungpook National University, 80 Daehak-ro, Daegu 41566, Republic of Korea, International Research Center of Spectroscopy and Quantum Chemistry (IRC SQC), Siberian Federal University, Svobodniy pr. 79/10, 600041 Krasnoyarsk, Russia, School of Physics and Engineering, ITMO University, St. Petersburg 197101, Russia

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Theoretical DFT Investigation of Structure and Electronic Properties of η5-Cyclopentadienyl Half-Sandwich Organochalcogenide Complexes : научное издание
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