The extension of a previously described method for the evaluation of atomic charges in organic structures is presented. The application to structures containing charged atoms is considered. A search for the atoms involved in the initial distribution of the charge is afforded extending a method previously described. Bond orders are changed according to the existence of canonical forms. The problem of backdonating atoms is analyzed and discussed and a possible solution is presented. The method is tested through calculation on several molecules and results are discussed. This program is included on disk in this issue.
Residual charges on atoms in organic structures: Molecules containing charged and backdonating atoms / L. Baumer, G. Sala, G. Sello. - In: TETRAHEDRON COMPUTER METHODOLOGY. - ISSN 0898-5529. - 2:2(1989), pp. 105-118. [10.1016/0898-5529(89)90012-2]
Residual charges on atoms in organic structures: Molecules containing charged and backdonating atoms
G. SelloUltimo
1989
Abstract
The extension of a previously described method for the evaluation of atomic charges in organic structures is presented. The application to structures containing charged atoms is considered. A search for the atoms involved in the initial distribution of the charge is afforded extending a method previously described. Bond orders are changed according to the existence of canonical forms. The problem of backdonating atoms is analyzed and discussed and a possible solution is presented. The method is tested through calculation on several molecules and results are discussed. This program is included on disk in this issue.Pubblicazioni consigliate
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