A novel empirical method of calculating atomic charges in 3D structures is presented as an extension of our previous topological approach. It is based on the use of atomic electronegativity and covalent radius in order to control the electronic distribution of the molecule. Some examples are discussed in detail and the results compared with those obtained by quantum mechanical approaches. Merits and inadequacies are described, focusing on the sensitivity of the method to the distribution of atoms in 3D space and on its capability of calculating feasible charges.
Empirical atomic charges: a 3D approach / G. Sello. - In: JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM. - ISSN 0166-1280. - 340:1-3(1995), pp. 15-28.
Empirical atomic charges: a 3D approach
G. SelloPrimo
1995
Abstract
A novel empirical method of calculating atomic charges in 3D structures is presented as an extension of our previous topological approach. It is based on the use of atomic electronegativity and covalent radius in order to control the electronic distribution of the molecule. Some examples are discussed in detail and the results compared with those obtained by quantum mechanical approaches. Merits and inadequacies are described, focusing on the sensitivity of the method to the distribution of atoms in 3D space and on its capability of calculating feasible charges.
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