Busca avançada
Ano de início
Entree


Stability and Reactivity of the Phenalene and Olympicene Isomers

Texto completo
Autor(es):
Ferrao, Luiz F. A. ; Pontes, Marcelo A. P. ; Fernandes, Gabriel F. S. ; Bettanin, Fernanda ; Aquino, Adelia J. A. ; Lischka, Hans ; Nachtigallova, Dana ; Machado, Francisco B. C.
Número total de Autores: 8
Tipo de documento: Artigo Científico
Fonte: Journal of Physical Chemistry A; v. 127, n. 45, p. 12-pg., 2023-11-03.
Resumo

The phenalene (triangulene) and olympicene molecules belong to the polycyclic aromatic hydrocarbon class, which have attracted substantial technological interest due to their unique electronic properties. Electronic structure calculations serve as a valuable tool in investigating the stability and reactivity of these molecular systems. In the present work, the multireference calculations, namely, the complete active space second-order perturbation theory and multireference averaged quadratic coupled cluster (MR-AQCC), were employed to study the reactivity and stability of phenalene and olympicene isomers, as well as their modified structures where the sp(3)-carbon at the borders were removed. The harmonic oscillator model of aromaticity (HOMA) and the nucleus-independent chemical shift as geometric and magnetic indexes calculated with density functional theory were utilized to assess the aromaticity of the studied molecules. These indexes were compared with properties such as the excitation energy and natural orbitals occupation. The reactivity analyzed using the HOMA index combined with MR-AQCC revealed the radical character of certain structures as well as the weakening of their aromaticity. Moreover, the results suggest that the removal of sp(3)-carbon atoms and the addition of hydrogen atoms did not alter the pi network and the excitation energies of the phenalene molecules. (AU)

Processo FAPESP: 22/16385-8 - Dispositivos orgânicos emissores de luz, conversores de energia via fissão singleto e materiais híbridos 0D/0D para produção de hidrogênio: abordagem da química computacional
Beneficiário:Francisco Bolivar Correto Machado
Modalidade de apoio: Auxílio à Pesquisa - Regular
Processo FAPESP: 18/22669-3 - Engenharia de Estrutura Eletrônica no design de catalisadores aplicados em motores-foguete a propulsão híbrida
Beneficiário:Gabriel Freire Sanzovo Fernandes
Modalidade de apoio: Bolsas no Brasil - Doutorado
Processo FAPESP: 19/03729-8 - Desenvolvimento teórico-experimental de materiais energéticos aplicados à propulsão química
Beneficiário:Luiz Fernando de Araújo Ferrão
Modalidade de apoio: Auxílio à Pesquisa - Regular