Density Functional Studies on Photophysical Properties of Boron-Pyridyl-Imino-Isoindoline Dyes: Effect of the Fusion.
ACS Omega
; 5(33): 21067-21075, 2020 Aug 25.
Article
em En
| MEDLINE
| ID: mdl-32875243
ABSTRACT
In this work, to make out the aryl-fusion effect on the photophysical properties of boron-pyridyl-imino-isoindoline dyes, compounds 1-5 were theoretically studied through analyses of their geometric and electronic structures, optical properties, transport abilities, and radiative (k r) and non-radiative decay rate (k nr) constants. The highest occupied molecular orbitals of aryl-fused compounds 2-5 are higher owing to the extended conjugation. Interestingly, aryl fusion in pyridyl increases the lowest unoccupied molecular orbital (LUMO) level, while isoindoline decreases the LUMO level; thus, 4 and 5 with aryl fusion both in pyridyl and isoindoline exhibit a similar LUMO to 1. Compounds 4 and 5 show relatively low ionization potentials and high electron affinities, suggesting a better ability to inject holes and electrons. Importantly, the aryl fusion is conducive to the decrease of k IC. The designed compound 5 exhibits a red-shifted emission maximum, low λh, and low k IC, which endow it with great potential for applications in organic electronics. Our investigation provides an in-depth understanding of the aryl-fusion effect on boron-pyridyl-imino-isoindoline dyes at molecular levels and demonstrates that it is achievable.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2020
Tipo de documento:
Article