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Tuning of the excited state properties of phenylenevinylene oligomers
- Source :
- Journal of Chemical Physics, 118(20), 9441-9446. AMER INST PHYSICS, Journal of Chemical Physics, 118 (20), 2003
- Publication Year :
- 2003
-
Abstract
- This paper discusses a time-dependent density functional theory study of the effect of molecular structure on the excited state polarizability of conjugated molecules. A short phenylenevinylene oligomer containing three phenyl rings (PV2, distyryl benzene) is taken as a model system. Introduction of methyl substituents is shown to have only a small influence on the increase in polarizability upon excitation (the excess polarizability, Delta(alpha) over bar). Methoxy groups have a much larger effect but in this case Delta(alpha) over bar depends strongly on the dihedral angle between the side chain and the backbone of the molecule. If the central phenyl ring of PV2 has a meta-configuration rather than para, both the optical absorption spectrum and the excess polarizability change considerably. (C) 2003 American Institute of Physics.
- Subjects :
- Absorption spectroscopy
General Physics and Astronomy
Dihedral angle
visible spectra
MOLECULES
Polarizability
Computational chemistry
Side chain
Physics::Atomic and Molecular Clusters
Molecule
CHAINS
Physical and Theoretical Chemistry
molecular configurations
Physics::Chemical Physics
EXCHANGE-ENERGY
POLARIZABILITIES
excited states
density functional theory
organic compounds
SPECTROSCOPY
Chemistry
Time-dependent density functional theory
DIMERS
Crystallography
Excited state
Density functional theory
ACCURATE
CONJUGATED POLYMERS
APPROXIMATION
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 118
- Issue :
- 20
- Database :
- OpenAIRE
- Journal :
- Journal of Chemical Physics
- Accession number :
- edsair.doi.dedup.....9d4ff9727a14b6f2aa303be01072b841