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.

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Abstract
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.
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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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