Energetics of proton transfer between carbon atoms (H3CH [BOND] CH3)−
Document Type
Article
Journal/Book Title
International Journal of Quantum Chemistry
Publication Date
1986
Publisher
Wiley
Volume
29
Issue
2
First Page
285
Last Page
292
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.
Recommended Citation
Latajka, Z. and Scheiner, S. (1986), Energetics of proton transfer between carbon atoms (H3CH [BOND] CH3)−. International Journal of Quantum Chemistry, 29: 285–292. doi: 10.1002/qua.560290218
Comments
Originally published by Wiley-Blackwell in the International Journal of Quantum Chemistry.
Publisher's PDF can be accessed through the remote link. May require fee or subscription.