On leave from Institute of Chemistry, University of Wrocław, Poland.
Energetics of proton transfer between carbon atoms (H3CH CH3)−
Article first published online: 19 OCT 2004
Copyright © 1986 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Volume 29, Issue 2, pages 285–292, February 1986
How to Cite
Latajka, Z. and Scheiner, S. (1986), Energetics of proton transfer between carbon atoms (H3CH CH3)−. Int. J. Quantum Chem., 29: 285–292. doi: 10.1002/qua.560290218
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Accepted: 4 OCT 1985
Ab initio calculations were carried out to study the potential energy surface of (H3CHCH3)−. The 6–31G* basis set is supplemented by a set of diffuse p functions on both C and H (with a range of exponents for the latter). The binding energy of CH4 and CH3− to form the (H3CHCH3)− complex is about 2 kcal/mol, much smaller than for comparable ionic H-bonded systems involving O or N atoms. Nearly half of this interaction energy is due to correlation effects, computed at second and third orders of Møller-Plesset perturbation theory. Correlation is also responsible for substantial reductions in the energy barrier to proton transfer within the complex. This barrier is computed to be 13‒15 kcal/mol at the MP3 level, depending upon the exponent used for the H p functions.