A Benchmark Study of Aromaticity Indexes for Benzene, Pyridine, and the Diazines - II. Excited State Aromaticity

In this work, one geometrical aromaticity index and four electron sharing indexes are benchmarked for their application in excited state aromaticity calculations. Two computationally feasible and reliable procedures are identified, namely, CAM-B3LYP/cc-pVTZ and ωB97X-D/cc-pVTZ. Topological effects o...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2023-01, Vol.127 (1), p.122-130
Hauptverfasser:	Pedersen, Jacob, Mikkelsen, Kurt V.
Format:	Artikel
Sprache:	eng
Schlagworte:	A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!