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DFT study of the structure and property of small organic hole‐transporting molecules
Author(s) -
Mi Shizhen,
Chen Dezhan,
Lu Nan
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22482
Subject(s) - triphenylamine , biphenyl , moiety , molecule , monomer , diamine , chemistry , computational chemistry , quantum chemical , quantum , stereochemistry , photochemistry , polymer chemistry , organic chemistry , physics , polymer , quantum mechanics
In this article, all calculations are performed at B3LYP/6‐31G** level. For each one of the molecule, including triphenylamine (TPA), N , N ′‐diphenyl‐ N , N ′‐bis(3‐methyllphenyl)‐(1,1′‐biphenyl)‐4,4′‐diamine (TPD), biphenyl (Bp), and their derivatives (TPAs, TPDs, Bps, respectively), the geometry is optimized for both neutral and radical‐cation states. Their reorganization energy is then compared. It seems that it is the monomer, TPAs, and not the central biphenyl moiety that determines the properties of TPDs. However, this is contradictory of some previous results. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011