Unification of ground-state aromaticity criteria - structure, electron delocalization, and energy - in light of the quantum chemical topology

In the present account we investigate a theoretical link between the bond length, electron sharing, and bond energy within the context of quantum chemical topology theories. The aromatic stabilization energy, ASE, was estimated from this theoretical link without using isodesmic reactions for the fir...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2016-04, Vol.18 (17), p.11693-11699
Hauptverfasser:	Badri, Zahra, Foroutan-Nejad, Cina
Format:	Artikel
Sprache:	eng
Schlagworte:	Aromaticity Bond energy Chemical bonds Criteria Exchange Links Mathematical analysis Quantum chemistry
Online-Zugang:	Volltext
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