Synthesis, high-resolution millimeter-wave spectroscopy, and ab initio calculations of ethylmercury hydride

The Journal of Physical Chemistry. a
Manuel GoubetJean-Claude Guillemin

Abstract

The millimeter-wave rotational spectrum of an organomercury compound, ethylmercury hydride, has been recorded and assigned for the first time. The spectroscopic study is complemented by quantum chemical calculations taking into account relativistic effects on the mercury atom. The very good agreement between theoretical and experimental molecular parameters validates the chosen ab initio method, in particular its capability to predict accurate quartic centrifugal distortion constants related to this type of compound. Estimations of the nuclear quadrupole coupling constants have less predictive power than those of the structural parameters, but are good enough to satisfy the spectroscopic needs. In addition, the orientation of the axis of the H-Hg-C bonds deduced from the experimental nuclear quadrupole coupling constants compares well with the corresponding ab initio value. From the good agreement between experimental and theoretical results, together with the observation of the six most abundant isotopes of mercury, ethylmercury hydride is unambiguously identified as the product of the chemical reaction described here, and its calculated equilibrium geometry is confirmed.

References

Oct 23, 1996·Inorganic Chemistry·Jean-Claude GuilleminTamás Veszprémi
Jul 13, 2006·The Journal of Physical Chemistry. a·Alireza ShayestehPeter F Bernath
Jul 13, 2006·The Journal of Physical Chemistry. a·Björn O RoosPer-Olof Widmark
Apr 13, 2007·Journal of Chemical Information and Modeling·Karen L SchuchardtTheresa L Windus
Feb 9, 2010·The Journal of Physical Chemistry. a·Roman A MotiyenkoJean-Claude Guillemin

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Citations

Nov 5, 2014·The Journal of Chemical Physics·Lan Cheng, Jürgen Gauss
Jan 21, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Abdessamad BenidarOtilia Mó
Jan 13, 2018·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Anthony RoucouArnaud Cuisset
Aug 28, 2021·Chemical Reviews·Matthew M D RoyEric Rivard

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