THEORETICAL EVALUATION OF THE AROMATIC CHARACTER OF AZA-PHOSPHA-CORONENES

Three aza-phospha-compounds, derivatives of coronenes with N and P atoms in ortho, meta and para positions, were proposed. Their possible aromatic character was evaluated by means of local and global aromaticity indices like HOMA, NICS, PDI and HOMO-LUMO gap. The influence of the heteroatom has bee...

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Bibliographic Details

Published in:	Studia Universitatis Babes-Bolyai Chemia
Main Authors:	Raluca POP, Mircea V. DIUDEA, Mihai Aurel MEDELEANU, Mihaiela ANDONI
Format:	Article
Language:	English
Published:	Babes-Bolyai University 2015-03-01
Subjects:	aromaticity, heterocyclic compounds, NICS index, ab initio
Online Access:	https://studia.reviste.ubbcluj.ro/index.php/chemia/article/view/8417