Local aromaticity in polyacenes manifested by individual proton and carbon shieldings: DFT mapping of aromaticity

2019 ◽  
Vol 58 (2) ◽  
pp. 145-153 ◽  
Author(s):  
Magdalena Gajda ◽  
Łukasz Gajda ◽  
Teobald Kupka ◽  
Tapas Kar
Keyword(s):  
Local Aromaticity

Local aromaticity in benzo- and benzocyclobutadieno-annelated anthracenes

2011 ◽  
Vol 142 (8) ◽  
pp. 797-800 ◽  
Author(s):  
Alexandru T. Balaban ◽  
Ivan Gutman ◽  
Svetlana Marković ◽  
Dušica Simijonović
Keyword(s):  
Local Aromaticity

scholarly journals On local aromaticity of selected model aza-[n]circulenes (n = 6, 7, 8 and 9): Density functional theoretical study

2019 ◽  
Vol 12 (1) ◽  
pp. 70-81
Author(s):  
Denisa Cagardová ◽  
Vladimír Lukeš ◽  
Ján Matúška ◽  
Peter Poliak
Keyword(s):  
Density Functional ◽  
Computational Study ◽  
Molecular Structures ◽  
Functional Theory ◽  
Structure Of Molecules ◽  
Planar Molecules ◽  
P Type ◽  
Structural Indices ◽  
Lowest Unoccupied Molecular Orbitals ◽  
Local Aromaticity

Abstract A computational study using density functional theory is reported for selected model aza[n]circulenes (n = 6, 7, 8 and 9) and their derivatives consisting of pyrrole and benzene units. Local aromaticity of central rings was discussed and analyzed using theoretical structural indices. Depending on their molecular structures, energies of the highest occupied and lowest unoccupied molecular orbitals change from –5.23 eV to –4.08 eV and from –1.97 eV to –0.41 eV, respectively. Based on B3LYP calculated optimal geometries, electronic structure of molecules and their charge transport properties resulted in the suggestion of three planar molecules containing three or four pyrrole units as potential candidates for p-type semiconductors. Hole drift mobilities for ideal stacked dimers of these potential semiconductors were calculated and they range from 0.94 cm2·V−1·s−1 to 7.33 cm2·V−1·s−1.

Correlations between Local Aromaticity Indices of Bipartite Conjugated Hydrocarbons

2010 ◽  
Vol 114 (18) ◽  
pp. 5870-5877 ◽  
Author(s):  
Alexandru T. Balaban ◽  
Jelena Đurđević ◽  
Ivan Gutman ◽  
Svetlana Jeremić ◽  
Slavko Radenković
Keyword(s):  
Conjugated Hydrocarbons ◽  
Local Aromaticity

Local Aromaticity: An Important Indicator of the Surface Active Sites of Heterocyclic Nanostructures

2020 ◽  
Vol 124 (4) ◽  
pp. 2583-2590 ◽  
Author(s):  
Zhan Wei ◽  
Le Yang ◽  
Debo Hao ◽  
Chang Liu ◽  
Qinghua Hou ◽  
...  
Keyword(s):  
Active Sites ◽  
Important Indicator ◽  
Surface Active ◽  
Local Aromaticity

Critical analysis of the local aromaticity concept in polyaromatic hydrocarbons

2007 ◽  
Vol 135 ◽  
pp. 347-365 ◽  
Author(s):  
Patrick Bultinck
Keyword(s):  
Critical Analysis ◽  
Polyaromatic Hydrocarbons ◽  
Local Aromaticity

Effect of Benzo-Annelation on Local Aromaticity in Heterocyclic Conjugated Compounds

2014 ◽  
Vol 118 (49) ◽  
pp. 11591-11601 ◽  
Author(s):  
Slavko Radenković ◽  
Jelena Kojić ◽  
Jelena Petronijević ◽  
Marija Antić
Keyword(s):  
Conjugated Compounds ◽  
Local Aromaticity

Bond Resonance Energy as an Indicator of Local Aromaticity

2007 ◽  
Vol 80 (8) ◽  
pp. 1518-1521 ◽  
Author(s):  
Jun-ichi Aihara ◽  
Toshimasa Ishida ◽  
Hideaki Kanno
Keyword(s):  
Resonance Energy ◽  
Local Aromaticity

Local Aromaticity of the Six-Membered Rings in Pyracylene. A Difficult Case for the NICS Indicator of Aromaticity

2004 ◽  
Vol 69 (22) ◽  
pp. 7537-7542 ◽  
Author(s):  
Jordi Poater ◽  
Miquel Solà ◽  
Rosario G. Viglione ◽  
Riccardo Zanasi
Keyword(s):  
Difficult Case ◽  
Local Aromaticity

General rules for predicting the local aromaticity of carbon polyhedra

2016 ◽  
Vol 643 ◽  
pp. 47-52 ◽  
Author(s):  
Ablimit Abdukadir ◽  
Ablikim Kerim ◽  
Tursungul Tawar
Keyword(s):  
General Rules ◽  
Local Aromaticity

scholarly journals Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n= 1−9).

2005 ◽  
Vol 70 (11) ◽  
pp. 4560-4560 ◽  
Author(s):  
Guillem Portella ◽  
Jordi Poater ◽  
Josep M. Bofill ◽  
Pere Alemany ◽  
Miquel Solà
Keyword(s):  
Local Aromaticity
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