Structure, conformational properties and matrix photochemistry ofS-(tert-butyl)trifluorothioacetate CF3C(O)SC(CH3)(3)

Cayon VM, Erben MF, Romano RM, Stammler H-G, Mitzel NW, Della Vedova CO (2020)
New Journal of Chemistry 44(34): 14568-14577.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Autor*in
Cayon, Vanina M.; Erben, Mauricio F.; Romano, Rosana M.; Stammler, Hans-GeorgUniBi; Mitzel, Norbert W.UniBi; Della Vedova, Carlos O.
Abstract / Bemerkung
S-(tert-Butyl)trifluorothioacetate, CF3C(O)SC(CH3)(3), was prepared by condensation of CF3C(O)Cl and (CH3)(3)CSH under vacuum conditions. The compound was isolated and properly characterized by using vibrational (infrared and Raman), UV-Vis and multinuclear NMR spectroscopy techniques and by mass spectrometry. The conformational preference and its crystal structure have been determined by means of FTIR spectroscopy (gas phase and Ar-matrix) and by X-ray diffraction. A charge density determination of X-ray diffraction (XRD) data of single crystals formed byin situcrystallization reveals the presence of solely a synperiplanar conformation (synform orientation of the C=O double bond with respect to the S-C single bond) belonging to theC(s)point group of symmetry. Intermolecular C=OMIDLINE HORIZONTAL ELLIPSISC=O and C=OMIDLINE HORIZONTAL ELLIPSISH-C interactions were detected in the crystal. Quantum-chemical calculations at the B3LYP/cc-pVTZ level of approximation reproduce the conformational preference and the experimental geometrical parameters fairly well. Vibrational information was obtained from Ar-matrix isolation FTIR and liquid Raman spectroscopy. Additionally, CF3C(O)SC(CH3)(3)isolated in solid Ar atca.15 K was irradiated with UV-visible broadband light (200 <= lambda <= 800 nm) and its photolysis products CF3SC(CH3)(3)and CO were detected.
Erscheinungsjahr
2020
Zeitschriftentitel
New Journal of Chemistry
Band
44
Ausgabe
34
Seite(n)
14568-14577
ISSN
1144-0546
eISSN
1369-9261
Page URI
https://pub.uni-bielefeld.de/record/2946109

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Cayon VM, Erben MF, Romano RM, Stammler H-G, Mitzel NW, Della Vedova CO. Structure, conformational properties and matrix photochemistry ofS-(tert-butyl)trifluorothioacetate CF3C(O)SC(CH3)(3). New Journal of Chemistry. 2020;44(34):14568-14577.
Cayon, V. M., Erben, M. F., Romano, R. M., Stammler, H. - G., Mitzel, N. W., & Della Vedova, C. O. (2020). Structure, conformational properties and matrix photochemistry ofS-(tert-butyl)trifluorothioacetate CF3C(O)SC(CH3)(3). New Journal of Chemistry, 44(34), 14568-14577. doi:10.1039/d0nj03173a
Cayon, V. M., Erben, M. F., Romano, R. M., Stammler, H. - G., Mitzel, N. W., and Della Vedova, C. O. (2020). Structure, conformational properties and matrix photochemistry ofS-(tert-butyl)trifluorothioacetate CF3C(O)SC(CH3)(3). New Journal of Chemistry 44, 14568-14577.
Cayon, V.M., et al., 2020. Structure, conformational properties and matrix photochemistry ofS-(tert-butyl)trifluorothioacetate CF3C(O)SC(CH3)(3). New Journal of Chemistry, 44(34), p 14568-14577.
V.M. Cayon, et al., “Structure, conformational properties and matrix photochemistry ofS-(tert-butyl)trifluorothioacetate CF3C(O)SC(CH3)(3)”, New Journal of Chemistry, vol. 44, 2020, pp. 14568-14577.
Cayon, V.M., Erben, M.F., Romano, R.M., Stammler, H.-G., Mitzel, N.W., Della Vedova, C.O.: Structure, conformational properties and matrix photochemistry ofS-(tert-butyl)trifluorothioacetate CF3C(O)SC(CH3)(3). New Journal of Chemistry. 44, 14568-14577 (2020).
Cayon, Vanina M., Erben, Mauricio F., Romano, Rosana M., Stammler, Hans-Georg, Mitzel, Norbert W., and Della Vedova, Carlos O. “Structure, conformational properties and matrix photochemistry ofS-(tert-butyl)trifluorothioacetate CF3C(O)SC(CH3)(3)”. New Journal of Chemistry 44.34 (2020): 14568-14577.

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