Issue 44, 2021

Hydrogen bonding interactions can decrease clar sextet character in acridone pigments

Abstract

Computed nucleus-independent chemical shifts (NICS), contour plots of isotropic magnetic shielding (IMS), and gauge-including magnetically induced current (GIMIC) plots suggest that polarization of the π-system of acridones may perturb the numbers and positions of Clar sextet rings. Decreasing numbers of Clar sextets are connected to experimental observations of a narrowing HOMO–LUMO gap and increased charge mobility in solid-state assemblies of quinacridone and epindolidione.

Graphical abstract: Hydrogen bonding interactions can decrease clar sextet character in acridone pigments

Supplementary files

Article information

Article type
Communication
Submitted
02 ستمبر 2021
Accepted
17 اکتوٗبر 2021
First published
18 اکتوٗبر 2021

Org. Biomol. Chem., 2021,19, 9619-9623

Author version available

Hydrogen bonding interactions can decrease clar sextet character in acridone pigments

Z. Wen, L. J. Karas and J. I. Wu, Org. Biomol. Chem., 2021, 19, 9619 DOI: 10.1039/D1OB01720A

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