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Theoretical Studies on the Electronic Structures and Optical Properties of Tri‐aryl End‐capped Terthiophene Derivatives
Author(s) -
Wei Ni,
Wang Wenliang,
Yin Shiwei,
Du Song,
Wang Weina
Publication year - 2010
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201090318
Subject(s) - terthiophene , chemistry , homo/lumo , aryl , time dependent density functional theory , ionization energy , amine gas treating , photochemistry , molecule , computational chemistry , ionization , density functional theory , organic chemistry , ion , alkyl
The relationships between electronic structures and spectra properties are investigated by DFT/TDDFT for terthiophene derivatives, BMA‐3T (tri‐aryl amine end‐capped terthiophene), BBA‐3T (tri‐aryl amine and tri‐aryl boron end‐capped terthiophene) and BPB‐3T (tri‐aryl boron end‐capped terthiophene). The calculated results show that BMA‐3T, BBA‐3T and BPB‐3T have higher HOMO energy level and lower ionization potentials (IPs) than 3T. BMA‐3T has good hole injection ability and hole‐transport property as reported in experiment. The designed molecule of BBA‐3T and BPB‐3T own lower LUMO level and higher electron affinities (EAs) than BMA‐3T, which facilitate electron injection and improve their electron‐transport properties. Surprisingly, BPB‐3T has preferable charge equilibrium property since its hole reorganization energy ( λ h ) is close to electron reorganization energy ( λ e ). The Δ E (HOMO−LUMO) and E g of these three derivatives are narrower compared to 3T, and the absorption as well as emission spectrum exhibited red‐shifts.