Thiophene- and Selenophene-Based Heteroacenes: Combined Quantum Chemical DFT and
Spectroscopic Raman and UV−Vis−NIR Study
Reyes Malavé Osuna
Rocío Ponce Ortiz
Toshihiro Okamoto
Yoshitake Suzuki
Shigehiro Yamaguchi
Víctor Hernández
Juan Teodomiro López Navarrete
10.1021/jp067262t.s001
https://acs.figshare.com/articles/journal_contribution/Thiophene_and_Selenophene_Based_Heteroacenes_Combined_Quantum_Chemical_DFT_and_Spectroscopic_Raman_and_UV_Vis_NIR_Study/2998333
In this article, we report the characterization of a series of thiophene- and selenophene-based heteroacenes,
materials with potential applications in organic electronics. In contrast to the usual α-oligothiophenes, these
annelated oligomers have a larger band gap than most semiconductors currently used in the fabrication of
organic field-effect transistors (OFETs) and therefore they are expected to be more stable in air. The synthesis
of these fused-ring molecular materials was motivated by the notion that a more rigid and planar structure
should reduce defects (such as torsion about single bonds between α-linked units or S-<i>syn</i> defects) and thus
improve π-conjugation for better charge-carrier mobility. The conjugational properties of these heteroacenes
have been investigated by means of FT-Raman spectroscopy, revealing that π-conjugation increases with the
increasing number of annelated rings. DFT and TDDFT quantum chemical calculations have been performed,
at the B3LYP/6-31G** level, to assess information regarding the minimum-energy molecular structure,
topologies, and absolute energies of the frontier molecular orbitals around the gap, vibrational normal modes
related to the main Raman features, and vertical one-electron excitations giving rise to the main optical
absorptions.
2007-07-05 00:00:00
band gap
absorption
mobility
StudyIn
material
Spectroscopic Raman
vibrational
heteroacene
mode
bond
series
Quantum Chemical DFT
thiophene
annelated oligomers
semiconductor
B 3LYP level
contrast
topologie
article
Raman features
UV
characterization
electronic
torsion
TDDFT quantum chemical calculations
oligothiophene
synthesis
Heteroacene
transistor
spectroscopy
Thiophene
defect
OFET
orbital
information
application
excitation
conjugational properties
fabrication
annelated rings
frontier
notion