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MICROWAVE SPECTRUM AND AB INITIO CALCULATIONS FOR DIFLUOROSILYL ISOCYANATE, HF$_2$SiNCO

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/46131

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Title: MICROWAVE SPECTRUM AND AB INITIO CALCULATIONS FOR DIFLUOROSILYL ISOCYANATE, HF$_2$SiNCO
Creators: Peebles, Sean A.; Obenchain, Daniel A.; Peebles, Rebecca A.; Palmer, Michael H.; Guirgis, Gamil A.; Wang, Zichao; Lirjoni, Jonel
Issue Date: 2010
Abstract: The rotational spectrum for the normal isotopologue of difluorosilyl isocyanate, HF$_2$SiNCO, 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 $^{14}$N nucleus are consistent with the predicted hyperfine patterns, and indicate near-cylindrical symmetry around the nitrogen atom ($\chi_{bb}-\chi_{cc} = -0.0214(58)$ MHz). \vspace{1 em} 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'' $=0^irc$ or ``trans'' $=180^irc$). 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$_2$SiNCO will be compared to related molecules.
URI: http://hdl.handle.net/1811/46131
Other Identifiers: 2010-RC-10
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