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Diagnosis of the redox levels of TCNQF4 compounds using vibrational spectroscopy

Version 2 2024-06-05, 04:10
Version 1 2015-04-10, 16:54
journal contribution
posted on 2024-06-05, 04:10 authored by NL Haworth, J Lu, N Vo, TH Le, CD Thompson, AM Bond, LL Martin
The vibrational spectroscopy of TCNQF4, TCNQF41- and TCNQF42- has been investigated by means of density functional theory. Band assignments in infrared and Raman spectra have been clarified and a series of diagnostics developed for redox level characterisation of TCNQF4 compounds. In the C£C stretching region (1460-1600 cm-1), TCNQF40 and TCNQF 41- show two bands, with the more energetic being at 1600 cm-1 in TCNQF40 and at approximately 1535 cm-1 in TCNQF41-; in TCNQF42- both modes absorb below 1500 cm-1, often merging to give a single band. In the C-F and endocyclic C-C stretching region (1290 and 1360 cm-1), TCNQF40 and TCNQF41- show strong bands, whereas TCNQF42- absorbs weakly or not at all. (Additional bands, e.g. from co-crystallised solvent molecules, may complicate this region.) In the nitrile stretching region (2000-2250 cm-1), modes are highly sensitive to nitrile coordination by metal cations. All three redox levels can produce bands above 2200 cm -1, however bands below 2150 cm-1 are usually due to TCNQF42-. This sensitivity to coordination is likely to affect the spectra of many organic molecular ions. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

History

Journal

ChemPlusChem

Volume

79

Pagination

962-972

Location

London, Eng.

eISSN

2192-6506

Language

eng

Publication classification

C Journal article, C1 Refereed article in a scholarly journal

Copyright notice

2014, Wiley

Issue

7

Publisher

Wiley-VCH Verlag