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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.

SUBMITTER: Xia L

PROVIDER: S-EPMC5069631 | biostudies-literature | 2016 Oct

REPOSITORIES: biostudies-literature

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Charge Distribution Dependent Spectral Analysis of the Oxidized Diferrocenyl-Oligothienylene-Vinylene Molecular Wires.

Xia Lixin L Wang Jing J Ma Caiqing C Wu Shiwei S Song Peng P

Scientific reports 20161019

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 th ...[more]

PMID: 27759107

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