Recipient of NIH Research Career Development Award (1982–1987).
Interactions involving aromatic systems: Benzene + acetylene
Article first published online: 16 APR 2008
Copyright © 1984 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Supplement: Proceedings of the International Symposium on Quantum Biology and Quantum Pharmacology
Volume 26, Issue Supplement 11, pages 201–208, 12/15 March 1984
How to Cite
Scheiner, S. and Szczȩśniak, M. M. (1984), Interactions involving aromatic systems: Benzene + acetylene. Int. J. Quantum Chem., 26: 201–208. doi: 10.1002/qua.560260721
- Issue published online: 16 APR 2008
- Article first published online: 16 APR 2008
Various configurations of the system composed of benzene and acetylene are investigated in an effort to identify the most stable. The total interaction energy is computed as the sum of the dispersion energy ED and ΔESCF, the interaction energy calculated by ab initio molecular orbital methods. Pairwise summation schemes of both the atom–atom and bond–bond types are used to evaluate ED. The most stable structure is found to be that in which the acetylene approaches benzene from above and is oriented such that it lies directly along the C6 axis of benzene. Although the contribution of dispersion to the total interaction energy is dominant, the smaller electrostatic component plays a crucial role in controlling the relative orientations of the two molecules. Indeed, it is possible to select the most stable configuration solely on grounds of the most favorable quadrupole–quadrupole interaction. The likelihood of observation of this configuration is further confirmed by consideration of basis set extension and entropic effects.