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Title: Validation of the recently developed aromaticity index D3BIA for benzenoid systems. Case study: acenes
Authors: Araújo, Diógenes Mendes
Costa, Tamires Ferreira da
Firme, Caio Lima
Keywords: D3BIA;Aromaticity index;HOMA;FLU;PDI;Acenes
Issue Date: 2-Sep-2015
Publisher: Journal of Molecular Modeling
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: Acesso em: 08 jun. 2020.
Portuguese Abstract: 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
Appears in Collections:IQ - Artigos publicados em periódicos

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