title: Characterization of the molecular parameters determining charge transport in anthradithiophene.
abstract: The molecular parameters that govern charge transport in anthradithiophene (ADT) are studied by a joint experimental/theoretical approach involving high-resolution gas-phase photoelectron spectroscopy and quantum-mechanical methods. The hole reorganization energy of ADT has been determined by an analysis of the vibrational structure of the lowest ionization band in the gas-phase photoelectron spectrum as well as by density-functional theory calculations. In addition, various dimers and clusters of ADT molecules have been considered in order to understand the effect of molecular packing on the hole and electron intermolecular transfer integrals. The results indicate that the intrinsic electronic structure, the relevant intramolecular vibrational modes, and the intermolecular interactions in ADT are very similar to those in pentacene.
authors.affiliation: School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
authors.forename: O
authors.initials: O
authors.lastname: Kwon
authors.forename: V
authors.initials: V
authors.lastname: Coropceanu
authors.forename: N E
authors.initials: NE
authors.lastname: Gruhn
authors.forename: J C
authors.initials: JC
authors.lastname: Durivage
authors.forename: J G
authors.initials: JG
authors.lastname: Laquindanum
authors.forename: H E
authors.initials: HE
authors.lastname: Katz
authors.forename: J
authors.initials: J
authors.lastname: Cornil
authors.forename: J L
authors.initials: JL
authors.lastname: Bredas
mesh_terms: D019281:Dimerization; D004583:Electrons; D006576:Heterocyclic Compounds, 4 or More Rings / Q000737:chemistry*; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008958:Models, Molecular; D015233:Models, Statistical; D008968:Molecular Conformation; D015394:Molecular Structure; D013057:Spectrum Analysis; D013876:Thiophenes / Q000737:chemistry*
chemical_list: D006576:Heterocyclic Compounds, 4 or More Rings; D013876:Thiophenes; C512683:anthradithiophene