Independent tuning of electronic levels in pentacene by site-specific substitution

Begoña Milián Medina; John E. Anthony; Johannes Gierschner

doi:10.1002/cphc.200800122

Independent tuning of electronic levels in pentacene by site-specific substitution

Begoña Milián Medina, John E. Anthony, Johannes Gierschner

Research output: Contribution to journal › Article › peer-review

41 Scopus citations

Abstract

(Figure Presented) 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.

Original language	English
Pages (from-to)	1519-1523
Number of pages	5
Journal	ChemPhysChem
Volume	9
Issue number	11
DOIs	https://doi.org/10.1002/cphc.200800122
State	Published - Aug 4 2008

Keywords

Absorption
Density functional calculations
Electronic structure
Frontier orbitals
Substituent effects

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Physical and Theoretical Chemistry

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10.1002/cphc.200800122

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title = "Independent tuning of electronic levels in pentacene by site-specific substitution",

abstract = "(Figure Presented) 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.",

keywords = "Absorption, Density functional calculations, Electronic structure, Frontier orbitals, Substituent effects",

author = "Medina, {Bego{\~n}a Mili{\'a}n} and Anthony, {John E.} and Johannes Gierschner",

year = "2008",

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T1 - Independent tuning of electronic levels in pentacene by site-specific substitution

AU - Medina, Begoña Milián

AU - Anthony, John E.

AU - Gierschner, Johannes

PY - 2008/8/4

Y1 - 2008/8/4

N2 - (Figure Presented) 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.

AB - (Figure Presented) 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.

KW - Absorption

KW - Density functional calculations

KW - Electronic structure

KW - Frontier orbitals

KW - Substituent effects

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U2 - 10.1002/cphc.200800122

DO - 10.1002/cphc.200800122

M3 - Article

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EP - 1523

JO - ChemPhysChem

JF - ChemPhysChem

IS - 11

ER -

Independent tuning of electronic levels in pentacene by site-specific substitution

Abstract

Keywords

ASJC Scopus subject areas

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