The hydroxyacetone (CH 3COCH 2(OH)) torsional potential and isomerization: A theoretical study

Abraham F. Jalbout, Flavio F. Contreras-Torres, L. Adamowicz

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

In this work we explore the torsional potentials for hydroxyacetone using second order Nteller-Plesset (MP2) and coupled-cluster (CCSD(T)) ab initio theoretical methods. We have calculated these potential energy surfaces as a function of single OH rotation, and simultaneous OH and methyl rotation. The results indicate that the low energy isomers coupled to the reduced barrier to methyl rotation can lead to several rotamers for this species to form. The values are compared to experimental quantities and implications for astrobiological research are also addressed.

Original languageEnglish (US)
Pages (from-to)279-288
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume108
Issue number2
DOIs
StatePublished - Feb 2008

Keywords

  • Ab initio
  • Astrobiology
  • Hydroxyacetone
  • ISM
  • Molecules
  • Torsional potentials

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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