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Computer experiments on xenon-containing molecules

Lundell1, Pettersson, Rasanen

  • 1Department of Physical Chemistry, University of Helsinki, Finland. lundell@csc.fi

Computers & Chemistry
|May 18, 2000
PubMed
Summary

Novel HXeY molecules, characterized as HXe+Y-, show strong agreement between quantum chemical calculations and experimental data for Xe-H stretching. Xenon

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Area of Science:

  • Quantum chemistry
  • Inorganic chemistry
  • Spectroscopy

Background:

  • Rare gas chemistry is an evolving field.
  • Xenon's unique electronic properties allow for novel compound formation.
  • Understanding bonding in noble gas compounds is crucial for theoretical chemistry.

Purpose of the Study:

  • To investigate the structure and bonding of novel xenon-containing rare gas molecules (HXeY).
  • To compare theoretical predictions with experimental data for HXeY molecules.
  • To explore the potential for xenon to bind to biologically relevant molecules like proteins.

Main Methods:

  • Ab initio quantum chemical calculations were performed.
  • The MP2/LJ18/6-311++G(2d,2p) level of theory was employed.
  • Calculations focused on HXeY molecules, including those with Y = H, Cl, Br, I, CN, SH, OH, and NCO.

Main Results:

  • HXeY molecules are accurately described as HXe+Y- ionic species.
  • Calculated Xe-H stretching wavenumbers show good agreement with experimental trends.
  • Xenon binding to carboxylic acids and amino acid side chains was predicted.

Conclusions:

  • Quantum chemical calculations accurately predict the properties of HXeY molecules.
  • Xenon's ability to form stable bonds extends to biologically relevant functional groups.
  • This opens possibilities for xenon interactions with proteins and other biomolecules.

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