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

ABSTRACT: 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 C_s 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 th

SUBMITTER: Schwabedissen J 

PROVIDER: S-EPMC7466015 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature