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 λ
h
, 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.