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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry