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 (0)
A harmonic force field for difluorodioxirane was derived from
fundamental wavenumbers, isotopic shifts,
centrifugal distortion constants, and inertial defect differences.
The following geometric structure was
determined by a joint analysis of gas electron diffraction intensities
and rotational constants of the parent
species (rz
values with 1σ uncertainties):
O−O = 1.578(1), C−O = 1.348(8), C−F =
1.317(6) Å, ∠FCF =
108.8(7)°. The extremely long O−O bond correlates with
the small force constant of 2.94 × 102 N
m-1.
A R3 BuOOH K 1 R2 -2 D Scheme 3. Ligand exchange processes for the bi-(rBuOOH) and tridentate (P-hydroperoxy alcohol) oxygen donors in the generation of the loudid titanium templates A and D required for the oxygen transfer ( I + 2).
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