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Impact of replacement of the central benzene ring in anthracene by a heterocyclic ring on electronic excitations and reorganization energies in anthratetrathiophene molecules
Author(s) -
Tripathi Anuj,
Prabhakar Chetti
Publication year - 2018
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.201700448
Subject(s) - chemistry , anthracene , homo/lumo , ring (chemistry) , density functional theory , ionization energy , molecule , benzene , electron affinity (data page) , computational chemistry , ionization , photochemistry , organic chemistry , ion
The impact of changing the central benzene ring on the electronic excitations and reorganization energies ( λ ) of the anthratetrathiophene (ATT) molecules is studied by density functional theory (DFT) and time‐dependent DFT (TD‐DFT) quantum chemical calculations. The effect of changing the position of the sulfur atom at the periphery of anthracene on the optical and charge transfer properties is also studied. The calculated results suggest that the HOMO, LUMO, HOMO–LUMO energy gap, ionization potential (IP), electron affinity (EA), hole extraction potential (HEP), electron extraction potential (EEP), and reorganization energies ( λ ) are affected by replacing the central ring with different heterocyclic rings and the position of the sulfur atom. In addition, all molecules show good hole‐ and electron‐transport properties. This work may be helpful for future design and preparation of high‐performance charge‐transport materials.