Nitrogen-Containing Coronenes: Theoretical Evaluation of the Influence of Aza-substitution on their Aromaticity

作者：Pop Raluca^*; van Staden Jacobus; Diudea Mircea

来源：Zeitschrift fur Naturforschung Section A-A Journal of Physical Sciences, 2015, 70(3): 171-175.

DOI：10.1515/zna-2014-0318

• Aromaticity
• Aza-coronene
• Coronene
• HOMO-LUMO Gap

The aromaticity of coronene derivatives where two C atoms of each outer six-membered ring are replaced by N have been investigated. Three types of substitution, namely 1,2-, 1,3-, and 1,4- are proposed. Computations of the geometric (HOMA index), energetic (HOMO-LUMO gap), and magnetic indices (NICS(O) and NICS(1)) were performed, and the results compared to the ones obtained for the all-carbon species. The results outline that the azaderivatives have aromatic character comparable to the all-carbon species and an enlarged HOMO-LUMO gap.

• 出版日期2015-3