title: Refining the interpretation of near-infrared band shapes in a polyynediyl molecular wire.
abstract: Spinning to improve (band) shape: A blend of theoretical and experimental work demonstrates that the rotational conformation of mixed-valence complexes influences the low-energy (NIR) transitions in such molecules. Interpretations of the NIR band shapes are presented.
authors.affiliation: Technische Universität Berlin, Institut für Chemie, Sekr. C7, Strasse des 17. Juni 135, 10623 Berlin, Germany.
authors.forename: Matthias
authors.initials: M
authors.lastname: Parthey
authors.forename: Josef B G
authors.initials: JB
authors.lastname: Gluyas
authors.forename: Phil A
authors.initials: PA
authors.lastname: Schauer
authors.forename: Dmitry S
authors.initials: DS
authors.lastname: Yufit
authors.forename: Judith A K
authors.initials: JA
authors.lastname: Howard
authors.forename: Martin
authors.initials: M
authors.lastname: Kaupp
authors.forename: Paul J
authors.initials: PJ
authors.lastname: Low
keywords: NIR band shapes; density functional calculations; electron transfer; mixed-valent compounds; rotamer