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21
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84988774484
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note
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The choice of nomenclature for compounds of the type RONC is variable. We use the IUPAC name "fulminate" for RONC (NOC rule C-833.1; GNOC recommendation R-5.9.7.2).
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22
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84988753572
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more..
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30
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84988778147
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note
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Geometry of FCNO at the HF/cc-pVTZ level: F-C: 1.253, C-N: 1.113, N-O: 1.214, total energy: -266.538072 au.
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34
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0010621717
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35
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0010624327
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36
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0010586192
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37
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0010550439
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84987090641
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(a) Z. He and D. Cremer, Int. J. Quantum Chem., Quantum Chem. Symp., 1991, 25, 43;
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40
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84988785427
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note
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-1 energy at the B3LYP/6-311G(2d) level (difference between the total energy of FCNO and the sum of the total energies of FCN and O). There is no energy barrier for the spin-allowed reaction of FCN and singlet O atom to form FCNO.
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41
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84988753688
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note
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Investigating the properties of atoms by the Bader analysis, no bond critical points between N and O atoms and no ring critical points were found. This, and the long N-O distance of 1.910 Å, supports the formulation of FC(O)N (2) as fluorocarbonylnitrene, and not as fluorooxazirine.
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-
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42
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84988759823
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note
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2, 1.467 Å.
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-
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44
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0003109933
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45
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