A calculation of the relative protonation energies of amines in solution
✍ Scribed by Dónall A. Mac Dónaill; D. A. Morton-Blake
- Book ID
- 105569779
- Publisher
- Springer
- Year
- 1984
- Tongue
- English
- Weight
- 458 KB
- Volume
- 65
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
A method that locates transition state structures between homologous reactions and, with the use of the thermodynamic cycle-perturbation technique, determines the relative free energy of activation between the transition states is presented. A simple model system which displays the problem of findin
The relative basicities in solution ofthe methylamines have been calculated using the model of Miertus, Scrocco and Tomasi to describe the solvent effect. The surface of the cavity is defined with the GEPOL method. The ab initio calculations have been performed using a 4-31G basis set. The relative