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CFNO‐Isomere — Theoretische und experimentelle Studien
Author(s) -
Jacobs Jürgen,
Jülicher Bernd,
Schatte Gabriele,
Willner Helge,
Mack HansGeorg
Publication year - 1993
Publication title -
chemische berichte
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 0009-2940
DOI - 10.1002/cber.19931261003
Subject(s) - chemistry , photodissociation , nitrene , matrix isolation , valence (chemistry) , ab initio , molecule , computational chemistry , ab initio quantum chemistry methods , matrix (chemical analysis) , photochemistry , organic chemistry , catalysis , chromatography
CFNO Isomers — Theoretical and Experimental Studies Geometrical 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)N 3 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)N 3 , 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 15 N‐, 13 C‐, and 18 O‐isotopic data was measured which enabled calculation of its general valence force field.