Validation of the recently developed aromaticity index D3BIA for benzenoid systems. Case study: acenes

Araújo, Diógenes Mendes; Costa, Tamires Ferreira da; Firme, Caio Lima

Validation of the recently developed aromaticity index D3BIA for benzenoid systems. Case study: acenes

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dc.contributor.author	Araújo, Diógenes Mendes
dc.contributor.author	Costa, Tamires Ferreira da
dc.contributor.author	Firme, Caio Lima
dc.date.accessioned	2020-07-27T13:33:55Z
dc.date.available	2020-07-27T13:33:55Z
dc.date.issued	2015-09-02
dc.description.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	pt_BR
dc.identifier.citation	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.	pt_BR
dc.identifier.doi	10.1007/s00894-015-2791-1
dc.identifier.uri	https://repositorio.ufrn.br/jspui/handle/123456789/29733
dc.language	en	pt_BR
dc.publisher	Journal of Molecular Modeling	pt_BR
dc.rights	Attribution 3.0 Brazil	*
dc.rights.uri	http://creativecommons.org/licenses/by/3.0/br/	*
dc.subject	D3BIA	pt_BR
dc.subject	Aromaticity index	pt_BR
dc.subject	HOMA	pt_BR
dc.subject	FLU	pt_BR
dc.subject	PDI	pt_BR
dc.subject	Acenes	pt_BR
dc.title	Validation of the recently developed aromaticity index D3BIA for benzenoid systems. Case study: acenes	pt_BR
dc.type	article	pt_BR