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On leave from Institute of Chemistry, University of Wrocław, Poland.
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Article
Energetics of proton transfer between carbon atoms (H3CH ![[BOND]](http://onlinelibrarystatic.wiley.com/undisplayable_characters/00f8ff.gif)
CH3)−
Article first published online: 19 OCT 2004
DOI: 10.1002/qua.560290218
Copyright © 1986 John Wiley & Sons, Inc.
Additional Information
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
- †
On leave from Institute of Chemistry, University of Wrocław, Poland.
- ‡
Recipient of NIH Research Career Development Award (1982‒1987).
Publication History
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Accepted: 4 OCT 1985
- Abstract
- References
- Cited By
Abstract
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.