Abstract
It is shown how the generalized Born formula can be introduced in self consistent calculations for, taking account of the effects of a polarlzable medium on a solute molecule. The extreme couse of strong polarlzable environment is treated by a first order perturbation theory. A simplified expression of the total energy is obtained and the main features of the zero order calculation are discussed and compared with the simplest empirical methods. This procedure is applied to the study of the nucleophilic addition on the qulnollnlum salts.
Keywords
- Solute Molecule
- Polarizable Medium
- Nucleophilic Addition
- POLARIZABLE Environment
- Zero Order Approximation
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
This is a preview of subscription content, log in via an institution.
Buying options
Tax calculation will be finalised at checkout
Purchases are for personal use only
Learn about institutional subscriptionsPreview
Unable to display preview. Download preview PDF.
References
Daudel R.: 1967, Théorie Quantique de la Réactivité Chimique. Gauthier-Villars, Paris.
Zahradnik R.: 1971, Aspects de la Chimie Quantique Contemporaine, Editions du C.N.R.S., Paris.
Comprehensive Chemical Kinetics: 1969, Ed. by Bamford L.H. and Tipper C.F.H., Elsevier, Amsterdam.
Pullman A.: 1976, 8th Jerusalem Symposium in Quantum Chemistry and Biochemistry, Ed. by Pullman B., D. Reidel Pub. Co., Dordrecht, Holland.
Ranghino G. and Clementi E.: 1978, Gazzeta Chim. Italiana, 108, p. 157.
Romano S. and Clementi E.: 1978, Gazzeta Chim. Italiana, 108, p. 319.
Gladstone S., Laidler K.J. and Eyring H.: 1941, The Theory of Rate Processes, McGraw Hill.
Zahradnik R. and Koutecký J.: 1963, Collection Czech. Chem. Commun., 28, p. 904.
See by example Tapia O. in the present volume of this book.
Tapia O. and Goscinski O.: 1975, Mol. Phys., 29, p. 1653.
Born M.: 1920, Z. Physik, 1, p. 45.
Hoijtink G.J., de Boer E., Van der Meij P.H. and Weijland W.P.: 1956, Rec. Trav. Chim. Pays Bas, 75, p. 487.
Jano I.: 1965, C.3R. Acad. Sci. (Paris), 261, p. 103.
Germer H.A.: 1974, Theoret. Chim. Acta (Berlin), 48, p. 75.
Miertus S. and Kysel O.: 1977, Chem. Phys., 21, pp. 27, 33, 47.
Constanciel R. and Tapia O.: 1978, Theoret. Chim. Acta (Berlin), 48, p. 75.
Constanciel R.: 1980, Theoret. Chim. Acta (Berlin), 54, p. 123.
See by example Leroy G., Sana M., Burke L.A. and Nguyen M.T. in Vol. 1 of this book, p. 91.
Klopman G.: 1967, Chem. Phys. Letters, 1, p. 200.
Miertus S. and Kysel O.: 1979, Chem. Phys. Letters, 65, p. 395.
Pople J.A. and Beveridge D.L.: 1970, Approximate Molecular Orbital Theory, McGraw Hill, New York.
Harris F.E.: 1968, J. Chem. Phys., 48, p. 4027.
McWeeny R. and Sutcliffe B.T.: 1969, Methods of Molecular Quantum Mechanics, Academic Press, London and New York.
Streitwieser A. Jr.: 1960, J. Amer. Chem. Soc, 82, p. 4123.
Fisher-Hjalmars I.: 1965, J. Chem. Phys., 42, p. 1962.
Chalvet O., Daudel R., Jano I. and Peradejordi F.: 1965, Modern Quantum Chemistry, Ed. by Sinanoglu O., Academic Press, New-York.
Fisher-Hjalmars I., Henriksson-Enflo A. and Herrmann C.: 1977, Chem. Phys., 24, p. 167.
Klopman G.: 1964, J. Amer. Chem. Soc, 86, p. 4550.
Daudel R.: 1962, Structure Electronique des Molécules, Gauthier-Villars, Paris (see in particular pp. 205–210).
Daudey J.P., Malrieu J.P. and Rojas O.: 1975, Localization and Deloalization in Quantum Chemistry, Ed. by Chalvet O. et al., R. Reidel Pub. Co., Dordrecht, Holland.
Del Re G., Pullman B. and Yonezawa T.: 1963, Biochimica and Biophysica Acta, 75, p. 153.
Parr R.G.: 1963, Quantum Theory of Molecular Electronic Structure, W.A. Benjamin, New-York.
See Ref. (28) pp. 165–176.
For a review on empirical and semi-empirical methods, see Jug K.: 1969, Theoret. Chim. Acta (Berlin); 14, p. 91.
Allinger N.L., Cava M.P., De Jongh D.C., Lebel N.A., Stevens C.L.: 1971, Organic Chemistry, Worth Publishers, Inc., New York.
Ri T. and Eyring H.: 1940, J. Chem. Phys., 8, p. 433.
Coulson C.A. and Longuet-Higgins H.C.: 1947, Proc. Roy. Soc. (London), A191, p. 39.
Coulson C.A. and Longuet-Higgins H.C.: 1947, Proc. Roy. Soc. (London), A192, p. 16.
Wheland G.W.: 1942, J. Amer. Chem. Soc, 64, p. 900.
Dewar M.J.S.: 1952, J. Amer. Chem. Soc, 74, p. 3341.
Fukui K., Yonezawa T. and Shingu H.: 1952, J. Chem. Phys., 20, p. 722.
see also Fujimoto H. and Fukui K., 1972, Adv. in Quantum Chem., 6, p. 177.
Brown R.D.: 1959, J. Chem. Soc. (London), p. 2232.
Klopman G.: 1968, J. Amer. Chem. Soc, 90, p. 223.
Klopman G. and Hudson R.F.: 1967, Theoret. Chim. Acta (Berlin) 8, p. 165.
Bertran J., Chalvet O., Daudel R., McKillop T.F.W. and Schmid G.H.: 1970, Tetrahedron, 26, p. 339.
Chalvet O., Daudel R. and McKillop T.F.W.: 1970, Tetrahedron, 26, p. 349.
Evans M.G.: 1939, Trans. Faraday Soc, 35, p. 824.
Hantzsch A. and Kalb M.: 1899, Chem. Ber., 32, p. 3109.
Aston J.G. and Laselle P.A.: 1934, J. Am. Chem. Soc, 56, p. 426.
Kaufmann A. and Albertini A.: 1909, Chem. Ber., 42, p. 3776.
Kaufmann A. and Widmer A.: 1911, Chem. Ber., 44, p. 2058.
Kaufmann A.: 1918, Chem. Ber., 51, p. 116.
Kosower E.M.: 1956, J. Am. Chem. Soc, 78, p. 3497.
Pearson R.G.: 1963, J. Am. Chem. Soc., 85, p. 3533.
Pearson R.G.: 1973, Hard and Soft Acids and Bases, Dowden, Hutchinson & Ross, Inc., Stroudsburg, Pennsylvania.
Mulliken R.S.: 1934, J. Chem. Phys. 2, p. 782.
Mulliken R.S.: 1934, J. Chem. Phys. 1935, ibid, 3, p. 573.
Cade P.E.: 1967, J. Chem. Phys., 47, p. 2390.
Moffat J.B. and Popkie H.E.: 1970, J. of Mol. Structure, 6, p. 155.
Minot C. and Trong Anh N.: 1975, Tetrahedron Letters, 45, p. 3905.
Bertran J., Rinaldi D. and Rivail J.L.: 1979, C.R. Acad. Sc. (Paris), 289C, p. 195.
Bertran J., Oliva A., Rinaldi D. and Rivail J.L.: 1980, Nouveau J. de Chimie, 4, p. 209.
Vedeneyev V.I., Gurvich L.V., Kondratyev V.N., Medvedyev V.A. and Frankevich Y.L.: 1966, Bond Energies, Ionization Potentials and Electron Affinities, Arnold, London.
Klopman G. and Andreozzi P.: 1980, Theoret. Chim. Acta (Berlin), 55, p. 77.
Arriau J., Dargelos A., Elgero J. and Katritzky A.R.: 1976, Bull. Soc. Chim. Belg., 85, p. 40.
Chalvet O., Constanciel R., Decoret C. and Royer J.: 1977, Bull. Soc. Chim. Belg., 86, p. 31.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1980 D. Reidel Publishing Company
About this chapter
Cite this chapter
Constanciel, R. (1980). The Effects of a Polarizable Environment Represented by the Generalized Born Formula in Self Consistent Quantum Chemical Calculations: Application to the Study of Ambident Reactions. In: Daudel, R., Pullman, A., Salem, L., Veillard, A. (eds) Quantum Theory of Chemical Reactions. Quantum Theory Chemical Reactions, vol 2. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-9716-1_3
Download citation
DOI: https://doi.org/10.1007/978-94-010-9716-1_3
Publisher Name: Springer, Dordrecht
Print ISBN: 978-94-010-9718-5
Online ISBN: 978-94-010-9716-1
eBook Packages: Springer Book Archive