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Inverse sodium hydride: a theoretical study.

Agnieszka Sawicka1, Piotr Skurski, Jack Simons

  • 1Henry Eyring Center for Theoretical Chemistry, Department of Chemistry, University of Utah, Salt Lake City 84112, USA.

Journal of the American Chemical Society
|March 27, 2003
PubMed
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Researchers explored the stability of unusual salts with H(+) and sodium anions (Na(-)). These "inverse sodium hydride" ion pairs are metastable in low-dielectric solvents but decompose in higher dielectric environments.

Area of Science:

  • Theoretical Chemistry
  • Computational Chemistry
  • Quantum Chemistry

Background:

  • Experimental synthesis of salts with unusual charge distributions like H(+) and Na(-) has been reported.
  • Alkalides (e.g., Na(-)) are typically strong bases and expected to deprotonate acidic protons.

Purpose of the Study:

  • To theoretically investigate the stability of "inverse sodium hydride" ion pairs, specifically (Me)(3)N-H(+).Na(-).
  • To determine the conditions under which these ion pairs remain stable with respect to proton abstraction.

Main Methods:

  • Ab initio theoretical calculations using extended atomic orbital basis sets.
  • Electron correlation treatments including Møller-Plesset and coupled-cluster methods.
  • Polarized continuum model to simulate solvation effects.

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Main Results:

  • The (Me)(3)N-H(+).Na(-) ion pair is found to be metastable in solvents with dielectric constants below approximately 2.
  • These ion pairs spontaneously decompose into constituent ions in solvents with higher dielectric constants.
  • The stability is influenced by steric factors and electronic structure.

Conclusions:

  • "Inverse sodium hydride" species can exist as metastable ion pairs under specific low-polarity solvent conditions.
  • Experimental exploration of amines with high proton affinities and metals with weak MH bonds is suggested.