Energetic Properties, Spectroscopy, and Reactivity of NF3O.
2020
The heats of formation
of NF3O and similar C, S, and Si systems are predicted using the accurate
composite computational chemistry Feller–Peterson–Dixon
(FPD) method. The harmonic vibrational frequencies at the CCSD(T)/aug-cc-pVTZ
level are reported and compared to the experimental values for NF3O, its isoelectronic species CF3O– and NF4+, and NF3. The infrared
intensities were calculated at the MP2/aug-cc-pVTZ level and show
that the infrared absorption is predicted to be like those of CF2Cl2 and SF6 within a factor of ∼2.
The calculated heats of formation are in good agreement with the available
experimental values. These heats of formation are used to calculate
a range of bond dissociation energies (BDEs). It is predicted that
NF3O is unlikely to decompose either thermally or photolytically
in the troposphere. The potential energy curves for the decomposition
of NF3O to NF2O + F are all repulsive, as are
the channels to form NF3 and either O3P or O1D. The predicted persistence of NF3O in the troposphere
is attributed to the high barrier of its reaction with the OH radical
and that light with the wavelength needed for its photodissociation
will not reach the troposphere. Reliable experimental measurements
of the global warming potential of NF3O are needed to confirm
our predictions that NF3O is like NF3 in this
respect.
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