A quantum chemical analysis of the intermolecular interactions between the molecules of the typically aprotic, dipolar acetone

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Abstract

Quantum chemical calculations have been performed on acetone dimers at the second-order Møller-Plesset level and employing density functional theory. The most stable dimer, comparable in stability to the water dimer at the MP2 level, is stabilized in antiparallel stacked orientation by a fine interplay of intermolecular interactions including the electrostatic attraction between the antiparallel carbonyl groups, four C-H · · · O interactions and steric repulsion. The examination of mixed dimers in a similar arrangement of formaldehyde, acetaldehyde and acetone makes it possible to estimate the contributions from the different types of interactions to the overall stabilization of the dimers.

Original languageEnglish
Pages (from-to)35-39
Number of pages5
JournalChemical Physics Letters
Volume275
Issue number1-2
DOIs
Publication statusPublished - Aug 22 1997

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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