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Diagnosis of the redox levels of TCNQF4 compounds using vibrational spectroscopy

Haworth,NL, Lu,J, Vo,N, Le,TH, Thompson,CD, Bond,AM and Martin,LL 2014, Diagnosis of the redox levels of TCNQF4 compounds using vibrational spectroscopy, ChemPlusChem, vol. 79, no. 7, pp. 962-972, doi: 10.1002/cplu.201402013.

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Title Diagnosis of the redox levels of TCNQF4 compounds using vibrational spectroscopy
Author(s) Haworth,NL
Lu,J
Vo,N
Le,TH
Thompson,CD
Bond,AM
Martin,LL
Journal name ChemPlusChem
Volume number 79
Issue number 7
Start page 962
End page 972
Total pages 11
Publisher Wiley-VCH Verlag
Place of publication London, Eng.
Publication date 2014-07
ISSN 2192-6506
Keyword(s) 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane
density functional calculations
IR spectroscopy
Raman spectroscopy
redox chemistry
Summary 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.
Language eng
DOI 10.1002/cplu.201402013
Field of Research 030606 Structural Chemistry and Spectroscopy
Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences
HERDC Research category C1 Refereed article in a scholarly journal
ERA Research output type C Journal article
Copyright notice ©2014, Wiley
Persistent URL http://hdl.handle.net/10536/DRO/DU:30072184

Document type: Journal Article
Collection: School of Life and Environmental Sciences
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