Dichlorophosphanyl isocyanate - spectroscopy, conformation and molecular structure in the gas phase and the solid state

Li D, Schwabedissen J, Stammler H-G, Mitzel NW, Willner H, Zeng X (2016)
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18(37): 26245-26253.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Abstract / Bemerkung
Dichlorophosphanyl isocyanate, Cl2PNCO, was synthesized and characterized by IR, Raman and P-31 NMR spectroscopy. The conformational properties and molecular structures were studied by using gas electron diffraction (GED), X-ray crystallography and quantum-chemical calculations. Extensive DFT and ab initio calculations show that the potential energy surface of Cl2PNCO upon rotating the P-N bond is rather flat; three conformers, namely syn, anti and gauche between the NCO group and the bisector of the ClPCl angle, were theoretically predicted. Experimentally, only one conformer was indicated by gas-phase IR spectroscopy and the preference for a gauche conformation in both gas phase and solid state was unambiguously ascertained by gas electron diffraction and X-ray crystallographic data. In the solid state, the Cl2PNCO molecules adopt a gauche conformation with two distinct dihedral angles Cl-P-N-C of -121.3(2) and 137.4(2)degrees and form polymeric chains through weak intermolecular C center dot center dot center dot O contacts. Additionally, the dynamic character of the position of the isocyanate group of Cl2PNCO was examined in the gas phase.
Erscheinungsjahr
2016
Zeitschriftentitel
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Band
18
Ausgabe
37
Seite(n)
26245-26253
ISSN
1463-9076
eISSN
1463-9084
Page URI
https://pub.uni-bielefeld.de/record/2906722

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Li D, Schwabedissen J, Stammler H-G, Mitzel NW, Willner H, Zeng X. Dichlorophosphanyl isocyanate - spectroscopy, conformation and molecular structure in the gas phase and the solid state. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2016;18(37):26245-26253.
Li, D., Schwabedissen, J., Stammler, H. - G., Mitzel, N. W., Willner, H., & Zeng, X. (2016). Dichlorophosphanyl isocyanate - spectroscopy, conformation and molecular structure in the gas phase and the solid state. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18(37), 26245-26253. doi:10.1039/c6cp05377g
Li, D., Schwabedissen, J., Stammler, H. - G., Mitzel, N. W., Willner, H., and Zeng, X. (2016). Dichlorophosphanyl isocyanate - spectroscopy, conformation and molecular structure in the gas phase and the solid state. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18, 26245-26253.
Li, D., et al., 2016. Dichlorophosphanyl isocyanate - spectroscopy, conformation and molecular structure in the gas phase and the solid state. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18(37), p 26245-26253.
D. Li, et al., “Dichlorophosphanyl isocyanate - spectroscopy, conformation and molecular structure in the gas phase and the solid state”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 18, 2016, pp. 26245-26253.
Li, D., Schwabedissen, J., Stammler, H.-G., Mitzel, N.W., Willner, H., Zeng, X.: Dichlorophosphanyl isocyanate - spectroscopy, conformation and molecular structure in the gas phase and the solid state. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 18, 26245-26253 (2016).
Li, Dingqing, Schwabedissen, Jan, Stammler, Hans-Georg, Mitzel, Norbert W., Willner, Helge, and Zeng, Xiaoqing. “Dichlorophosphanyl isocyanate - spectroscopy, conformation and molecular structure in the gas phase and the solid state”. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.37 (2016): 26245-26253.

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