Conformation and Structure of Dichlorophosphoryl Isocyanate in the Gaseous and Solid Phases

Schwabedissen J, Li D, Reuter C, Stammler H-G, Mitzel NW, Bernhardt E, Zeng X (2018)
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE 644(22): 1415-1422.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
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Abstract / Bemerkung
The conformational properties and the molecular structure of dichlorophosphoryl isocyanate, Cl2P(O)NCO, were studied by combining vibrational spectroscopy (IR and Raman), gas-phase electron diffraction (GED), X-ray crystallography (XRD), and quantum-chemical calculations. Computationally, two conformers of C-s symmetry with the P=O bond being in syn or anti configuration relative to the NCO group are predicted to be close in energy (ca. 2 kJ mol(-1)). Experimentally, both gas-phase and matrix-isolation IR spectra of Cl2P(O)NCO suggest the presence of a single conformer, which was determined to be the energetically more favorable syn-conformer. This was also found to exist in the solid state by low-temperature XRD. However, the molecule in the solid state is significantly distorted from ideal C-s symmetry with an O-P-N-C dihedral angle of 38.1(1)degrees due to intermolecular C center dot center dot center dot O contacts [2.881(4) angstrom]. In the gas phase, the GED analysis suggests that the molecule exists predominantly as syn-conformer but with dynamic behavior about the two minimum structures (syn and anti).
Erscheinungsjahr
Zeitschriftentitel
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
Band
644
Ausgabe
22
Seite(n)
1415-1422
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Schwabedissen J, Li D, Reuter C, et al. Conformation and Structure of Dichlorophosphoryl Isocyanate in the Gaseous and Solid Phases. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE. 2018;644(22):1415-1422.
Schwabedissen, J., Li, D., Reuter, C., Stammler, H. - G., Mitzel, N. W., Bernhardt, E., & Zeng, X. (2018). Conformation and Structure of Dichlorophosphoryl Isocyanate in the Gaseous and Solid Phases. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 644(22), 1415-1422. doi:10.1002/zaac.201800191
Schwabedissen, J., Li, D., Reuter, C., Stammler, H. - G., Mitzel, N. W., Bernhardt, E., and Zeng, X. (2018). Conformation and Structure of Dichlorophosphoryl Isocyanate in the Gaseous and Solid Phases. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE 644, 1415-1422.
Schwabedissen, J., et al., 2018. Conformation and Structure of Dichlorophosphoryl Isocyanate in the Gaseous and Solid Phases. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 644(22), p 1415-1422.
J. Schwabedissen, et al., “Conformation and Structure of Dichlorophosphoryl Isocyanate in the Gaseous and Solid Phases”, ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, vol. 644, 2018, pp. 1415-1422.
Schwabedissen, J., Li, D., Reuter, C., Stammler, H.-G., Mitzel, N.W., Bernhardt, E., Zeng, X.: Conformation and Structure of Dichlorophosphoryl Isocyanate in the Gaseous and Solid Phases. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE. 644, 1415-1422 (2018).
Schwabedissen, Jan, Li, Dingqing, Reuter, Christian, Stammler, Hans-Georg, Mitzel, Norbert W., Bernhardt, Eduard, and Zeng, Xiaoqing. “Conformation and Structure of Dichlorophosphoryl Isocyanate in the Gaseous and Solid Phases”. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE 644.22 (2018): 1415-1422.