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The Perfluoro-o-phenylene-mercury Trimer [Hg(o-C6F4)]3 - a Textbook Example of Phase-Dependent Structural

Nina I Giricheva1, Natalya V Tverdova2, Arseniy A Otlyotov3

  • 1Nanomaterial Research Institute, Ivanovo State University, Ermak Str. 39, 153025, Ivanovo, Russia.

Chemistry (Weinheim an Der Bergstrasse, Germany)
|June 10, 2024
PubMed
Summary

The gas-phase structure of the organomercurial trimer [Hg(o-C6F4)]3 was determined using gas-phase electron diffraction/mass spectrometry (GED/MS) and quantum chemical calculations. This study reveals a planar D3h structure and analyzes bonding interactions.

Keywords:
Gas-phase electron diffractionNature of bondingPhase dependenceQuantum chemical calculationsStructure

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Area of Science:

  • Organometallic Chemistry
  • Physical Chemistry
  • Computational Chemistry

Background:

  • Organomercurial compounds exhibit unique structural and electronic properties.
  • Understanding the gas-phase behavior of organomercurials is crucial for elucidating their intrinsic properties, free from intermolecular interactions.
  • The trimer [Hg(o-C6F4)]3 is a relevant model system for studying mercury-carbon and mercury-mercury interactions.

Purpose of the Study:

  • To determine the geometric and electronic structure of [Hg(o-C6F4)]3 in the gas phase.
  • To investigate the nature of chemical bonding within the C-Hg-C fragments and Hg⋅⋅⋅Hg interactions.
  • To compare the gas-phase structure with its crystalline form and analyze the influence of halogen substitution on related molecules.

Main Methods:

  • Synchronous gas-phase electron diffraction/mass spectrometry (GED/MS) experiment.
  • Quantum chemical calculations, including Density Functional Theory (DFT) with various functional-basis combinations.
  • Relativistic effects of mercury atoms were considered.
  • Natural Bond Orbital (NBO) and Quantum Theory of Atoms in Molecules (QTAIM) analyses were employed.

Main Results:

  • The gas phase of [Hg(o-C6F4)]3 at 498 K contains a single molecular form: the planar D3h trimer.
  • Determined bond distances: Hg-C at 2.075(5) Å and Hg-Hg at 3.614(7) Å (rh1).
  • The PBE0/MWB(Hg),cc-pVTZ(C,F) combination was found to be most appropriate for geometry optimization, highlighting the importance of relativistic effects.

Conclusions:

  • The gas-phase structure of [Hg(o-C6F4)]3 is a planar D3h trimer.
  • NBO and QTAIM analyses provided insights into the C-Hg-C bonding and Hg⋅⋅⋅Hg interactions.
  • Structural differences between gas and crystalline phases were observed, and the impact of halogen substitution was systematically analyzed for a series of related compounds.