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Hamadi, Hosein; Shakerzadeh, Ehsan; Laleh nezhad, Zhila
Computational and theoretical chemistry, 05/2016, Letnik: 1084Journal Article
Display omitted •Influence of increasing N atoms on local aromaticity of azacarbazol derivatives is investigated.•The impact of changing sequence on local aromaticity of azacarbazol derivatives is investigated.•The insensitivity of local aromaticity to increasing N atoms and their sequence. The influence of increasing number and changing the sequence of nitrogen atoms on the local aromaticity of azacarbazole derivatives are investigated. The local aromatic characters of the considered compounds are probed using quantitative descriptors including the geometry-based (harmonic oscillator model of aromaticity (HOMA)), magnetic index (nucleus independent chemical shift (NICSs)) and electronic based index (fluctuation delocalization index (FLU)). The aromaticity of pyrrole-like ring of the studied compounds is also analyzed through AIM theory. Furthermore, the global aromaticity of the studied azacarbazole derivatives is scrutinized using the magnetic susceptibility and HOMA together with its EN and GEO components. The obtained results indicate that the aromatic characters of these compounds are not greatly sensitive to the increasing numbers of nitrogen atoms and their sequences.
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