Microwave Spectrum and AB Initio Calculations for Difluorosilyl Isocyanate, HF_2SiNCO

Details Microwave Spectrum and AB Initio Calculations for Difluorosilyl Isocyanate, HF_2SiNCO Microwave Spectrum and AB Initio Calculations for Difluorosilyl Isocyanate, HF_2SiNCO

Jun 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..conferc10p&link_type=abstract

"International Symposium On Molecular Spectroscopy, 65th Meeting, Held 21-25 June, 2010 at Ohio State University. http://molspec

Statistics

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Microwave (Rotational)

Scientific paper

The rotational spectrum for the normal isotopologue of difluorosilyl isocyanate, HF_2SiNCO, has been measured in the 5--15 GHz range using a 480 MHz bandwidth chirped-pulse Fourier-transform (CP-FTMW) microwave spectrometer and a Balle-Flygare resonant cavity FT-microwave spectrometer. Clearly resolved nuclear quadrupole hyperfine splittings arising from the 14N nucleus are consistent with the predicted hyperfine patterns, and indicate near-cylindrical symmetry around the nitrogen atom (χbb-χcc = -0.0214(58) MHz).
Ab initio optimizations at several levels of theory (up to CCSD(T)/6-311++G(3df,3pd)) yielded two energetically very similar structures which differ predominantly in the value of the H--Si--N=C dihedral angle (``cis'' =0° or ``trans'' =180°). Both structures have rotational constants similar to the observed values (A = 7111.2810(18) MHz, B = 1565.7758(5) MHz and C = 1347.5228(8) MHz), although the experimental constants, particularly A, seem to point to the slightly higher energy ``cis'' structure as the observed species. However, at every level of theory the difference in energy between the two forms is small (less than 0.45 kJ mol-1) and a variation of the A rotational constant with the chosen level is observed, since this constant is especially sensitive to the Si--N=C angle and Si--N=C=O dihedral. Details of the two possible structures and their stabilities will be presented based on the computational and experimental data, and the results for HF_2SiNCO will be compared to related molecules.

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