Abstract
The theoretical basis of Organic Chemistry lies in the understanding of organic reaction mechanisms. The reaction mechanism is generally a cursory description of the pathway followed by the different atoms in the molecule (or molecules) during the reaction. One important feature of the pathway is the actual geometry of the col, or potential barrier: the so-called transition state. Transition states are not amenable to direct experimental observation; only indirect gross information is available via experimental activation energies, entropies of activation, etc. Computation therefore seems an extremely appropriate tool for elucidating the structure of transition states. Of course the lack of available experimental data will be a drawback for any direct comparison; computation of the potential surface, to which we will restrict ourselves, would have to be followed by computation of dynamical trajectories before any meaningful comparison of rates, for instance, could be made. However the calculated transition state, and its energy relative to other competing points, can give information on the likely products to be obtained in the reaction.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
W. Von E. Doering and L. Birladeanu, Tetrahedron, submitted for publication (and references therein).
J. A. Berson and L. Salem, J. Am. Chem. Soc., 94 (1972) (in press).
H. E. Zimmermann, Acc. Chem. Res. 4, 272 (1971).
A. R. Gregory and M. N. Paddon-Row, Chem. Phys. Letters 12, 552 (1972).
For typical use of dual CI calculations, see a) J. S. Wright and L. Salem, J. Am. Chem. Soc., 94, 322 (1972); b) M. D. Newton and J. M. Schulman, ibid., submitted for publication.
L. Salem and C. Rowland, Angew. Chemie Intern. Ed. 11, 92 (1972)
J. W. Mclver and A. Komornicki, J. Am. Chem. Soc., 94, 2625 (1972).
L. Salem, Acc. Chem. Res. 4, 322 (1971).
Y. Jean, L. Salem, J. S. Wright, J. A. Horsley, C. Moser and R. M. Stevens, Pure Appl. Chem. Suppl. (23rd Congress), 1, 197 (1971); b) J. A. Horsley, Y. Jean, C. Moser, L. Salem, R. M. Stevens and J. S. Wright, J. Am. Chem. Soc., 94, 289 (1972).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1973 Plenum Press, New York
About this paper
Cite this paper
Salem, L. (1973). Organic Transition States. In: Herman, F., McLean, A.D., Nesbet, R.K. (eds) Computational Methods for Large Molecules and Localized States in Solids. The IBM Research Symposia Series. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-2013-5_4
Download citation
DOI: https://doi.org/10.1007/978-1-4684-2013-5_4
Publisher Name: Springer, Boston, MA
Print ISBN: 978-1-4684-2015-9
Online ISBN: 978-1-4684-2013-5
eBook Packages: Springer Book Archive