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Inverse potassium 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, Utah 84112, USA.

The Journal of Physical Chemistry. A
|July 15, 2006
PubMed
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Researchers investigated inverse charge state salts, finding Et(3)N-H(+)...K(-) to be metastable. This discovery suggests potential for developing novel high-energy materials from unsequestered ion-pair salts.

Area of Science:

  • Chemistry
  • Materials Science

Background:

  • Experimental and theoretical studies explored unusual "inverse" charge states (H(+)M(-)) in salts.
  • Previous work examined sequestered H(+)Na(-) and unsequestered Me(3)N-H(+)...Na(-).

Purpose of the Study:

  • Investigate the stability of Et(3)N-H(+)...K(-) ion-pair complex.
  • Determine if unsequestered inverse-charged salts are viable for high-energy materials.

Main Methods:

  • Computational examination of the ground-state potential energy surface.
  • Utilized second-order Møller-Plesset perturbation theory with 6-311++G basis sets.
  • Calculated dissociation barrier using coupled cluster with singles, doubles, and perturbative triples (CCSD(T)) level of theory.

Main Results:

Related Experiment Videos

  • Et(3)N-H(+)...K(-) was found to be metastable to dissociation.
  • A dissociation barrier of 8 kcal mol(-1) was computed.
  • This barrier is significantly larger than that previously reported for Me(3)N-H(+)...Na(-).

Conclusions:

  • Unsequestered inverse-charged H(+)M(-) ion-pair salts exhibit enhanced stability.
  • These salts present a promising avenue for the development of novel high-energy materials.
  • Further research is needed to devise laboratory synthesis methods.