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Quantum‐Chemical Design of Host Materials for Full‐Color Triplet Emission
Author(s) -
Avilov I.,
Marsal P.,
Brédas J.L.,
Beljonne D.
Publication year - 2004
Publication title -
advanced materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.707
H-Index - 527
eISSN - 1521-4095
pISSN - 0935-9648
DOI - 10.1002/adma.200400402
Subject(s) - materials science , molecular orbital , singlet state , carbazole , ab initio , band gap , charge (physics) , atomic orbital , quantum chemical , triplet state , substitution (logic) , position (finance) , chemical physics , computational chemistry , molecule , topology (electrical circuits) , molecular physics , optoelectronics , atomic physics , photochemistry , quantum mechanics , physics , excited state , chemistry , computer science , programming language , electron , mathematics , finance , combinatorics , economics
Ab‐initio calculations have been used to show, via a rigorous treatment of molecular topology and substitution effects, that the position of frontier molecular orbitals (MOs) and the singlet–triplet energy gap in carbazole‐spiro derivatives can be tuned almost independently, thus providing a way to insure efficient charge injection while maintaining a high‐energy triplet state.