1. Universidade Federal do Rio Grande do Norte
2. Instituto de Química
3. IQ - Artigos publicados em periódicos

Título:	Validation of the recently developed aromaticity index D3BIA for benzenoid systems. Case study: acenes
Autor(es):	Araújo, Diógenes Mendes Costa, Tamires Ferreira da Firme, Caio Lima
Palavras-chave:	D3BIA;Aromaticity index;HOMA;FLU;PDI;Acenes
Data do documento:	2-Set-2015
Editor:	Journal of Molecular Modeling
Referência:	ARAÚJO, Diógenes Mendes; COSTA, Tamires Ferreira da; FIRME, Caio Lima. Validation of the recently developed aromaticity index D3BIA for benzenoid systems. Case study: acenes. Journal of molecular modeling, [S.l.], v. 21, n. 9, p. 01-10, set. 2015. Disponível em: https://link.springer.com/article/10.1007/s00894-015-2791-1. Acesso em: 08 jun. 2020.
Resumo:	There are four types of aromaticity criteria: energetic, electronic, magnetic and geometric. The delocalization, density and degeneracy based index of aromaticity, D3BIA, is an electronic aromaticity index from QTAIM that is not reference dependent and can be used for aromatic, homoaromatic, sigma aromatic and other aromatic systems with varying ring size containing hetereoatoms or not. We used B3LYP, MP2 and MP3 methods to search for linear relations between well-known aromaticity indices and D3BIA for a series of acenes. We found that the D3BIA versus FLU correlation exceeded 91 % and reasonably good correlaions exist between D3BIA and HOMA and between D3BIA and PDI. Previous works have shown that D3BIA can be used for homoaromatic systems and tetrahedrane derivatives (sigma aromaticity), but no previous work has validated D3BIA for benzenoid systems. This is the first time we have shown that D3BIA can be used successfully for benzenoid systems, for example, acenes. This work supports and validates the use of D3BIA in classical aromatic systems
URI:	https://repositorio.ufrn.br/jspui/handle/123456789/29733
Aparece nas coleções:	IQ - Artigos publicados em periódicos

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