Handbook of Solvents - George Wypych - ChemTech - Ventech!

500 Jacopo Tomasi, Benedetta Mennucci, Chiara Cappelli
the bulk solubility of the two partners is not symmetric (a typical example is the water/octanol
system). 132
We have here mentioned the process of transport of a solute from a liquid phase to another.
This is a typical dynamic process for which static descriptions based on mean forces
simply represent the starting-point, to be completed with an explicit dynamical treatment.
Molecular dynamics is the chosen tool for these studies, which are quite active and promise
illuminating results. MD simulations also are the main approach to study another important
topic: chemical reactions at the surface. 133
The study of the various aspects of chemical reactions in bulk liquids, from the
thermodynamical balance of the reaction, to the mechanistic aspects, to the reaction rates,
represents nowadays a well explored field, in which several approaches may be used. The
complexity of chemical systems does not permit us to consider this problem completely settled
under the methodological and computational point of view, but important advances
have been achieved.
Reactions at the surface are a frontier field, and the same remarks hold for reactions in
dispersed liquid systems. Interaction potentials, simulations and other methods will find
here renewed stimuli for more precise and powerful formulations.
REFERENCES
1 M. Eyring, J. Walter, and G.E. Kimball, Quantum Chemistry, Wiley, New York, 1944.
2 R. Bonaccorsi, R. Cimiraglia, P. Palla, and J. Tomasi, Int. J. Quant. Chem., 29, 307 (1983).
3 J. Tomasi, B. Mennucci, and R. Cammi in Molecular Electrostatic Potentials. Concepts and
Applications, J.S. Murray, K. Sen, Eds., Elsevier, Amsterdam, 1996, pp.1-103.
4 K. Kitaura, K. Morokuma, Int. J. Quant. Chem., 10, 325 (1976).
5 F. London, Z. Phys., 60, 245 (1930).
6 R. G. Parr, and W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press,
Oxford, 1989.
7 (a) R. Mc Weeny, Croat. Chem. Acta, 57, 865 (1984); (b) P. Claverie, in Molecules in Physics, Chemistry
and Biology, J. Maruani Ed., Kluwer, Dordrecht, 1988, vol.2, pp.393.
8 (a) R. Cammi, and J. Tomasi, Theor. Chim. Acta, 69, 11 (1986); (b) S. Nagase, T. Fueno, S. Yamabe, and
K. Kitaura, Theor. Chim. Acta, 49, 309 (1978).
9 S.F. Boys, and F. Bernardi, Mol. Phys., 19, 953 (1970).
10 R. Cammi, R. Bonaccorsi, and J. Tomasi, Theor. Chim. Acta, 68, 271 (1985).
11 G. Alagona, C. Ghio, R. Cammi, and J. Tomasi, in Molecules in Physics, Chemistry and Biology,
J. Maruani Ed., Kluwer, Dordrecht, 1988, vol.2, pp.507.
12 F.B. van Duijneveldt, J.G.C.M. van Duijneveldt-van de Rijdt, and J.H. van Lenthe, Chem. Rev., 94, 1873
(1994).
13 (a) B. J. Jeziorski, R. Moszynski, and K. Szalewicz, Chem. Rev., 94, 1887 (1994); (b) K. Szalewicz,
B. Jeziorski, Mol. Phys., 38, 191 (1979).
14 R. Eisenschitz, and F. London, Z. Phys., 60, 491 (1930)
15 G.P. Arrighini, Intermolecular Forces and Their Evaluation by Perturbation Theory, Springer, Berlin
1981.
16 P. Claverie in Intermolecular Interactions: from Diatomics to Biopolimers, B. Pullmann, Ed., Wiley,
New York, 1978.
17 B. J. Jeziorski, and K. Kolos in Molecular Interactions, H. Rateiczak, and W. J. Orville-Thomas, Eds.,
Wiley, Chichester, 1978, pp. 29.
18 (a) E. Scrocco, and J. Tomasi, Topics Curr. Chem., 42, 97 (1973); (b) E. Scrocco, and J. Tomasi, Adv. Quant.
Chem., 11, 115 (1978).
19 J. Tomasi in Chemical Applications of Atomic and Molecular Electrostatic Potentials, P. Politzer, and
D. G. Truhlar, Eds., Plenum, New York, 1981.
20 J. Tomasi, R. Bonaccorsi, and R. Cammi in Theoretical Models of Chemical Bonding, Z. Maksic, Ed.,
Springer, Berlin, 1991, part IV.
21 G. Alagona, R. Cimiraglia, E. Scrocco, and J. Tomasi, Theor Chim. Acta, 25, 103 (1972).