Partial charge calculation

ChemAxon 43e6884a7a

08-06-2006 19:10:06

a user wrote:
Does your charge distribution plugin calculate partial charges using Gasteiger's method? What is the difference between your method and Gasteiger's?

User 851ac690a0

08-06-2006 23:27:32


Our method is based on the calculation relation proposed by Gasteiger. Called as the partial equalization of the orbital electronegativity of atoms.

The description of this method given in the next references:

1., J.Gasteiger and M.Marsili: Tetrahedron Vol. 36. , pp. 3219-3288 (1980)

2., M.Marsili and J.Gasteiger: International Symposium on Aromaticity, Dubrovnik, Yugoslavia , Sept (1979), Croat.Chim.Acta. (1979)

Of course, it is not easy to reproduce Gasteiger's method from these papers. The basic concepts/theory is described and all other is up to you. In other words, I want to say that our partial charge calculator is not 100% the same as Gasteiger's one. Probably there are differences in the parameterization of certain atom types.