CFNO‐Isomere — Theoretische und experimentelle Studien

Abstract

CFNO Isomers — Theoretical and Experimental StudiesGeometrical parameters, relative thermodynamic stabilities, and vibrational wavenumbers have been calculated for six CFNO isomers by using various ab initio methods. The results are compared with those of the respective CHNO species. In noble gas matrices the most stable CFNO isomer fluoroisocyanate, FNCO, was prepared by photolysis of FC(O)N3 as well by the reaction FN + CO and FCN + O. The short‐lived intermediate (fluorocarbonyl)nitrene, FC(O)N, formed during photolysis of FC(O)N3, was trapped as FC(O)NCO in a CO matrix. In each case the courses of the investigated matrix reactions were rationalized by identification of nearly all products and the time dependence of their formation. For the FNCO molecule a complete vibrational spectrum including 15N‐, 13C‐, and 18O‐isotopic data was measured which enabled calculation of its general valence force field.