10.1021/jp302617y.s001
Manuel Goubet
Manuel
Goubet
Roman A. Motiyenko
Roman A.
Motiyenko
Laurent Margulès
Laurent
Margulès
Jean-Claude Guillemin
Jean-Claude
Guillemin
Synthesis, High-Resolution
Millimeter-Wave
Spectroscopy, and Ab Initio Calculations of Ethylmercury Hydride
American Chemical Society
2012
quantum chemical calculations
constant
ab initio method
quadrupole
ab initio value
spectroscopic
compound
ethylmercury hydride
parameter
Ab Initio Calculations
2012-06-07 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Synthesis_High_Resolution_Millimeter_Wave_Spectroscopy_and_Ab_Initio_Calculations_of_Ethylmercury_Hydride/2515747
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.