Validation of the recently developed aromaticity index D3BIA for benzenoid systems. Case study: acenes
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2791-1 |2 doi |
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| 245 | 0 | 0 | |a Validation of the recently developed aromaticity index D3BIA for benzenoid systems. Case study: acenes |h [Elektronische Daten] |c [Diógenes Araújo, Tamires da Costa, Caio Firme] |
| 520 | 3 | |a 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 correlations 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. Graphical Abstract Linear relations of D3BIA with FLU, PDI and HOMA for acenes | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a D3BIA |2 nationallicence | |
| 690 | 7 | |a Aromaticity index |2 nationallicence | |
| 690 | 7 | |a HOMA |2 nationallicence | |
| 690 | 7 | |a FLU |2 nationallicence | |
| 690 | 7 | |a PDI |2 nationallicence | |
| 690 | 7 | |a Acenes |2 nationallicence | |
| 700 | 1 | |a Araújo |D Diógenes |u Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, 14040-901, Ribeirao Preto, SP, Brazil |4 aut | |
| 700 | 1 | |a da Costa |D Tamires |u Instituto de Química, Universidade Federal do Rio Grande do Norte, Campus Lagoa Nova, CEP 59078-970, Natal, Rio Grande do Norte, Brazil |4 aut | |
| 700 | 1 | |a Firme |D Caio |u Instituto de Química, Universidade Federal do Rio Grande do Norte, Campus Lagoa Nova, CEP 59078-970, Natal, Rio Grande do Norte, Brazil |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/9(2015-09-01), 1-10 |x 1610-2940 |q 21:9<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2791-1 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2791-1 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Araújo |D Diógenes |u Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, 14040-901, Ribeirao Preto, SP, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a da Costa |D Tamires |u Instituto de Química, Universidade Federal do Rio Grande do Norte, Campus Lagoa Nova, CEP 59078-970, Natal, Rio Grande do Norte, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Firme |D Caio |u Instituto de Química, Universidade Federal do Rio Grande do Norte, Campus Lagoa Nova, CEP 59078-970, Natal, Rio Grande do Norte, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/9(2015-09-01), 1-10 |x 1610-2940 |q 21:9<1 |1 2015 |2 21 |o 894 | ||