Diagnosis of the σ-, π- and (σ+π)-Aromaticity by the Shape of the NICSzz-Scan Curves and Symmetry-Based Selection Rules

Diagnosis of the σ-, π- and (σ+π)-Aromaticity by the Shape of the NICSzz-Scan Curves and Symmetry-Based Selection Rules

The NICSzz-scan curves of aromatic organic, inorganic and “all-metal” molecules in conjunction with symmetry-based selection rules provide efficient diagnostic tools of the σ-, π- and/or double (σ + π)-aromaticity. The NICSzz-scan curves of σ-aromatic molecules are symmetric around the z-axis, havin...

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Bibliographic Details
Main Authors: Constantinos A. Tsipis, Ioannis G. Depastas, Athanassios C. Tsipis
Format: Article
Language:English
Published: MDPI AG 2010-03-01
Series:Symmetry
Subjects:
aromaticity
delocalization
σ-
π-
(σ+π)-aromaticity
NICSzz-scan
density functional theory (DFT)
Online Access:http://www.mdpi.com/2073-8994/2/1/284/

Internet

http://www.mdpi.com/2073-8994/2/1/284/

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