Dielectric polarization of 2 – pyrrolidinone molecules in benzene solution – aquantum – chemical study
Gorb L. *), Jadżyn J. $), Wojciechowski Krzysztof W. #)
Institute of Molecular Physics, Polish Academy of Sciences
Smoluchowskiego 17/19, 60-179 Poznań, Poland
DOI: 10.12921/cmst.1996.02.01.43-50
OAI: oai:lib.psnc.pl:472
Abstract:
Ab initio quantum chemical calculations have been performed to study the problem
of dielectric polarization of molecules in solutions. It is shown that the theoretical results obtained for 2-pyrrolidinone molecules reproduce quite well the experimantal data at low concentrations.
References:
1. L.Onsager, J. Am.Chem. Soc. 58 (1936) 1486.
2. (a) L. C. Lord, and T. J. Porro, Z. Electrochem. 64 (1960) 672;
(b) J- A. Nalmsley, E. J. Jacob, and H.B. Thomson, J. Phys. Chem. 80 (1976) 2745;
(c) J. Jadżyn, J. Małecki, and C. Jadżyn, J. Phys. Chem. 82 (1978) 2128;
(d) G. Montaudo, S. Caccamese, and H. Recca, J. Phys. Chem. 79 (1975) 1554.
3. M. Field, P. A. Bash, and M. Karplus, J. Comp. Chem. 11 (1990) 700.
4. (a) J. L. Rivail, and D. Rinaldi, Liquid State Quantum Chemistry: Computational
Application of the Polarizable Models in Computational Chemistry: Review of
Current Trends Ed. J. Leszczynski, Wold Scientific, Singapore, 1996. p. 139.
(b) Tomassi, and M. Persico, Chem. Rev. 94 (1994) 2027. See also the references
therein.
5. K. De Smet, P. Kędziora, J. Jadżyn, and L. Hellemans, Phys. Chem. 100 (1996)
7662
6. M. W. Schmidt et al, J. Comp. Chem. 14 (1993) 1347.
7 (a) T.Neuheuser, B. A. Hess, C. Reutel, and E. Weber, J. Phys. Chem. 98 (1994)
6459 and references therein;
(b) J. Florian, and B.G. Johnson, J. Phys. Chem. 99 (1995) 5899
8. (a) I. Alkorta, and S. Muluends, J. Phys. Chem. 99 (1995) 6457;
(b) U. Koch, P. and L. A. Polier, J. Phys. Chem. 99 (1995) 9747.
Ab initio quantum chemical calculations have been performed to study the problem
of dielectric polarization of molecules in solutions. It is shown that the theoretical results obtained for 2-pyrrolidinone molecules reproduce quite well the experimantal data at low concentrations.
1. L.Onsager, J. Am.Chem. Soc. 58 (1936) 1486.
2. (a) L. C. Lord, and T. J. Porro, Z. Electrochem. 64 (1960) 672;
(b) J- A. Nalmsley, E. J. Jacob, and H.B. Thomson, J. Phys. Chem. 80 (1976) 2745;
(c) J. Jadżyn, J. Małecki, and C. Jadżyn, J. Phys. Chem. 82 (1978) 2128;
(d) G. Montaudo, S. Caccamese, and H. Recca, J. Phys. Chem. 79 (1975) 1554.
3. M. Field, P. A. Bash, and M. Karplus, J. Comp. Chem. 11 (1990) 700.
4. (a) J. L. Rivail, and D. Rinaldi, Liquid State Quantum Chemistry: Computational
Application of the Polarizable Models in Computational Chemistry: Review of
Current Trends Ed. J. Leszczynski, Wold Scientific, Singapore, 1996. p. 139.
(b) Tomassi, and M. Persico, Chem. Rev. 94 (1994) 2027. See also the references
therein.
5. K. De Smet, P. Kędziora, J. Jadżyn, and L. Hellemans, Phys. Chem. 100 (1996)
7662
6. M. W. Schmidt et al, J. Comp. Chem. 14 (1993) 1347.
7 (a) T.Neuheuser, B. A. Hess, C. Reutel, and E. Weber, J. Phys. Chem. 98 (1994)
6459 and references therein;
(b) J. Florian, and B.G. Johnson, J. Phys. Chem. 99 (1995) 5899
8. (a) I. Alkorta, and S. Muluends, J. Phys. Chem. 99 (1995) 6457;
(b) U. Koch, P. and L. A. Polier, J. Phys. Chem. 99 (1995) 9747.
