Spectroscopic Properties, Conformation and Structure of Difluorothiophosphoryl Isocyanate in the Gaseous and Solid Phase

Schwabedissen J, Trapp PC, Stammler H-G, Mitzel NW, Wu Z, Chu X, Zeng X (2020)
ChemistryOpen 9(9): 913-920.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Schwabedissen, JanUniBi; Trapp, Pia C.; Stammler, Hans-GeorgUniBi; Mitzel, Norbert W.UniBi; Wu, Zhuang; Chu, Xianxu; Zeng, Xiaoqing
Abstract / Bemerkung
Difluorothiophosphoryl isocyanate, F2P(S)NCO was characterized with UV/vis, NMR, IR (gas and Ar‐matrix), and Raman (liquid) spectroscopy. Its molecular structure was also established by means of gas electron diffraction (GED) and single crystal X‐ray diffraction (XRD) in the gas phase and solid state, respectively. The analysis of the spectroscopic data and molecular structures is complemented by extensive quantum‐chemical calculations. Theoretically, the Cs symmetric syn‐conformer is predicted to be the most stable conformation. Rotation about the P−N bond requires about 9 kJ mol−1 and the predicted existence of an anti‐conformer is dependent on the quantum‐chemical method used. This syn‐orientation of the isocyanate group is the only one found in the gas phase and contained likewise in the crystal. The overall molecular structure is very similar in gas and solid, despite in the solid state the molecules arrange through intramolecular O⋅⋅⋅F contacts into layers, which are further interconnected by S⋅⋅⋅N, S⋅⋅⋅C and C⋅⋅⋅F contacts. Additionally, the photodecomposition of F2P(S)NCO to form CO, F2P(S)N, and F2PNCO is observed in the solid Ar‐matrix.
Erscheinungsjahr
2020
Zeitschriftentitel
ChemistryOpen
Band
9
Ausgabe
9
Seite(n)
913-920
eISSN
2191-1363
Page URI
https://pub.uni-bielefeld.de/record/2945864

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Schwabedissen J, Trapp PC, Stammler H-G, et al. Spectroscopic Properties, Conformation and Structure of Difluorothiophosphoryl Isocyanate in the Gaseous and Solid Phase. ChemistryOpen. 2020;9(9):913-920.
Schwabedissen, J., Trapp, P. C., Stammler, H. - G., Mitzel, N. W., Wu, Z., Chu, X., & Zeng, X. (2020). Spectroscopic Properties, Conformation and Structure of Difluorothiophosphoryl Isocyanate in the Gaseous and Solid Phase. ChemistryOpen, 9(9), 913-920. doi:10.1002/open.202000167
Schwabedissen, J., Trapp, P. C., Stammler, H. - G., Mitzel, N. W., Wu, Z., Chu, X., and Zeng, X. (2020). Spectroscopic Properties, Conformation and Structure of Difluorothiophosphoryl Isocyanate in the Gaseous and Solid Phase. ChemistryOpen 9, 913-920.
Schwabedissen, J., et al., 2020. Spectroscopic Properties, Conformation and Structure of Difluorothiophosphoryl Isocyanate in the Gaseous and Solid Phase. ChemistryOpen, 9(9), p 913-920.
J. Schwabedissen, et al., “Spectroscopic Properties, Conformation and Structure of Difluorothiophosphoryl Isocyanate in the Gaseous and Solid Phase”, ChemistryOpen, vol. 9, 2020, pp. 913-920.
Schwabedissen, J., Trapp, P.C., Stammler, H.-G., Mitzel, N.W., Wu, Z., Chu, X., Zeng, X.: Spectroscopic Properties, Conformation and Structure of Difluorothiophosphoryl Isocyanate in the Gaseous and Solid Phase. ChemistryOpen. 9, 913-920 (2020).
Schwabedissen, Jan, Trapp, Pia C., Stammler, Hans-Georg, Mitzel, Norbert W., Wu, Zhuang, Chu, Xianxu, and Zeng, Xiaoqing. “Spectroscopic Properties, Conformation and Structure of Difluorothiophosphoryl Isocyanate in the Gaseous and Solid Phase”. ChemistryOpen 9.9 (2020): 913-920.
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