An Iterative Method for Calculation of Group Electronegativities
نویسندگان
چکیده
A new method is presented for calculation of electronegativities of groups, or substituents, or substructures of molecules. The method combines the electron energies of the valence orbitals of each atom in the fragment. It is a simple calculation, well-suited to computers, which can provide the electronegativities of elements, atoms, substituents, substructures, and ionic groups. It is especially suited to calculation of the electronegativities of heterocyclic fragments.
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ورودعنوان ژورنال:
- Journal of Chemical Information and Computer Sciences
دوره 35 شماره
صفحات -
تاریخ انتشار 1995