The electronegativity equalization method I: parameterization and validation for atomic charge calculations

Authors :: Bultinck, P.
Langenaeker, W.
Lahorte, W.
De Proft, F.
Geerlings, P.
Waroquier, M.
Tollenaere J.P.
Source :: Journal of Physical Chemistry A. August 29, 2002, Vol. 106 Issue 34, 7887-7894
Publication Year :: 2002
Abstract: The feasibility of the electronegativity equalization method (EEM) is examined for the quick computation of atomic charges in organic chemistry with focus on medicinal chemistry. The maximized parameter set is compared to other theoretical values and the origins of the differences are discussed.

Subjects :: Nuclear forces (Physics) -- Research
Chemistry, Organic -- Research
Chemicals, plastics and rubber industries

Tools