Abstract
Initial application of a solvent effect model is presented, in which both microscopic and macroscopic effects are included. Formamide in a water solvent is described, using a single water molecule to estimate microscopic interactions. A ‘supermolecule’ of water and formamide is then examined using ab initio quantum mechanical techniques, with a Hamiltonian that also contains terms representing the supermolecule interaction with the bulk solvent. Effect of the solvent on various potential curves is assessed, and the adequacy of the model is discussed. In addition, a procedure designed to improve efficiency of exploration of geometric degrees of freedom when treating microscopic interactions is described, based upon minimization of the torque exerted upon each of the molecules.
Supported in part by a grant from The Upjohn Company.
Author to whom inquiries should be directed.
This is a preview of subscription content, log in via an institution to check access.
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
Hylton McCreery, J., Christoffersen, R. E., and Hall, G. G.: J. Am. Chem. Soc., to be published.
Hylton McCreery, J., Christoffersen, R. E., and Hall, G. G.: J. Am. Chem. Soc., to be published.
Kirkwood, J. G.: J. Chem. Phys. 2, 351 (1934)
Kirkwood, J. G. and Westheimer, F. H.: J. Chem. Phys. 6, 506 (1938).
These basis orbitals were introduced and explored for small molecular systems by A. A. Frost and co-workers. See Nelson, J. L., Coff, C. C, and Frost, A. A.: J. Chem. Phys. 60, 712 (1974), and earlier references contained therein.
See Davis, T. D., Christoffersen, R. E., and Maggiora, G. M.: J. Am. Chem. Soc. 97, 1347 (1975), and earlier references contained therein for a description of the molecular fragment procedure.
Christoffersen, R. E., Spangler, D., Maggiora, G. M., and Hall, G. G.: J. Am. Chem. Soc. 95, 8526 (1973).
Alagona, G., Pullman, A., Scrocco, E., and Tomasi, J.: Int. J. Peptide Res. 5, 251 (1973).
See, for example, Beveridge, D. L., Kelly, M. M., and Radna, R. J.: J. Am. Chem. Soc. 96, 3769 (1974).
Rahman, A. and Stillinger, F.: J. Chem. Phys. 55, 3336 (1971).
Fromm, J., Clementi, E., and Watts, R. O.: J. Chem. Phys. 62, 1388 (1975).
See Kistenmacher, H., Popkie, H., and Clementi, E.: J. Chem. Phys. 61, 799 (1974), and earlier references therein.
Hylton, J., Christoffersen, R. E., and Hall, G. G.: Chem. Phys. Letters 24, 501 (1974).
Morokuma, K. and Pedersen, L.: J. Chem. Phys. 48, 3275 (1968).
see also, Morokuma K. and Winick, J. R.: J. Chem. Phys. 52, 1301 (1970).
Kollman, P. and Allen, L. C: J. Chem. Phys. 52, 5085 (1970).
DelBene, J. E.: J. Chem. Phys. 62, 1961 (1975), and earlier references contained therein.
For example, see Bernal, J. D. and Fowler, R. H.: J. Chem. Phys. 1, 515 (1933) and References 17–25.
Verwey, E. J. W.: Red. Trav. Chim. Pays-Bas, Belg. 60, 887 (1941).
Pople, J. A.:Proc. Roy. Soc. A205, 163 (1951).
Rowlinson, J. S.: Trans. Faraday Soc. 47, 120 (1951).
Campbell, E. S.: J. Chem. Phys. 20, 1411 (1952).
Cohen, N. V., Cotli, M., Iribarne, J. V., and Weissmann, M.: Trans. Faraday Soc. 58, 490 (1962).
Carlson, C. A. and Eisenberg, P.: Proc. Roy. Soc. A291, 445 (1966).
Schneider, W. G.: J. Chem. Phys. 23, 26 (1965).
Bonaccorsi, R., Petrongolo, C, Scrocco, E., and Tomasi, J.: Theoret. Chim. Acta 20, 331 (1971).
See also Alagona, G., Cimiraglia, R., Scrocco, E., and Tomasi, J.: Theoret. Chim. Acta 25, 103 (1972).
Hall, G. G.: Chem. Phys. Letters 6, 501 (1973).
See also Tait, A. D. and Hall, G. G.: Theoret. Chim. Acta 31, 311 (1973).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1976 D. Reidel Publishing Company, Dordrecht-Holland
About this paper
Cite this paper
Burch, J.L., Raghuveer, K.S., Christoffersen, R.E. (1976). On the Development of Solvent Effect Models: Method Development and Initial Applications. In: Pullman, B. (eds) Environmental Effects on Molecular Structure and Properties. The Jerusalem Symposia on Quantum Chemistry and Biochemistry, vol 8. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-1837-1_2
Download citation
DOI: https://doi.org/10.1007/978-94-010-1837-1_2
Publisher Name: Springer, Dordrecht
Print ISBN: 978-94-010-1839-5
Online ISBN: 978-94-010-1837-1
eBook Packages: Springer Book Archive