title: Charge Distribution Dependent Spectral Analysis of the Oxidized Diferrocenyl-Oligothienylene-Vinylene Molecular Wires.
abstract: The vibrational spectra have been investigated for revealing the comprehensive structure of diferrocenyl-oligothienylene-vinylene complex, stimulated by the excellent experimental reports [group of Casado J. Am. Chem. Soc. 2012, 134, 12, 5675]. The IR and Raman spectra were simulated. It is found that the change of charge distribution and bond length are associated with the variation in the frequencies of specific vibration in infrared spectra for the neutral and radical oxidation states. The theoretical simulation of charge difference density indicate that charge transfer mechanism for neutral and dication states are significant different. The results can offer hints for the rational design of novel and interesting oligomer semiconductor.
authors.affiliation: Department of Chemistry, Liaoning University, Shenyang 110036, P. R. China.
authors.forename: Lixin
authors.initials: L
authors.lastname: Xia
authors.affiliation: Department of Chemistry, Liaoning University, Shenyang 110036, P. R. China.
authors.forename: Jing
authors.initials: J
authors.lastname: Wang
authors.affiliation: Department of Chemistry, Liaoning University, Shenyang 110036, P. R. China.
authors.forename: Caiqing
authors.initials: C
authors.lastname: Ma
authors.affiliation: Department of Chemistry, Liaoning University, Shenyang 110036, P. R. China.
authors.forename: Shiwei
authors.initials: S
authors.lastname: Wu
authors.affiliation: Department of Physics, Liaoning University, Shenyang 110036, P. R. China.
authors.forename: Peng
authors.initials: P
authors.lastname: Song