The Response of Electrons to Structural Changes
KENNETH B. WIBERG 1,
CHRISTOPHER M. HADAD 1,
CURT M. BRENEMAN 2,
KEITH E. LAIDIG 3,
MARK A. MURCKO 4, and
TERESA J. LEPAGE 5
1 Department of Chemistry, Yale University, New Haven, CT 06511
2 Rensselaer Polytechnic University, Troy, NY 12180
3 Cambridge University, Cambridge, England CB2 lEW
4 Vertex Pharmaceuticals, Cambridge, MA 02139
5 3M, St. Paul, MN 55144
The properties of a molecule are determined by the distribution of its electrons. This distribution can be described by the charge density, which is readily obtained from the wave functions derived by ab initio molecular orbital calculations. The charge density may be analyzed in a number of different fashions to give information about the effects of substituents, structural changes, and electronic excitation on the properties of molecules; one common procedure makes use of projection density or charge difference plots. Charge density also may be partitioned among atoms, and by numerical integration over appropriate volume elements one may obtain atomic charges, dipoles, kinetic energies, and other properties of the atoms in a molecule. Many chemical phenomena have been analyzed in terms of charge densities.
