Hydrogen bonding interactions can decrease clar sextet character in acridone pigments.
Org Biomol Chem
; 19(44): 9619-9623, 2021 Nov 18.
Article
em En
| MEDLINE
| ID: mdl-34708853
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.
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MEDLINE
Idioma:
En
Ano de publicação:
2021
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Article