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Independent Tuning of Electronic Levels in Pentacene by Site‐Specific Substitution
Author(s) -
Milián Medina Begoña,
Anthony John E.,
Gierschner Johannes
Publication year - 2008
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200800122
Subject(s) - pentacene , substituent , homo/lumo , band gap , electronic structure , quantum chemical , substitution (logic) , electronic effect , chemistry , position (finance) , materials science , computational chemistry , chemical physics , photochemistry , nanotechnology , stereochemistry , optoelectronics , molecule , steric effects , organic chemistry , computer science , programming language , thin film transistor , layer (electronics) , finance , economics
Sensitive to position: Quantum‐chemical calculations reveal site‐specific substituent effects in pentacene via fluorination and methoxylation. The absolute position of HOMO and LUMO levels as well as the bandgap can be tuned independently of each other (see picture), thus paving a route to control electronic levels in (opto)electronic devices with minimum structural modification.