Residual charges on atoms in organic structures: Molecules containing charged and backdonating atoms
Articolo
Data di Pubblicazione:
1989
Citazione:
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]
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.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
Algorithm; atom electronegativities and covalent radii; Backdonation; Charged atoms; Computer-Aided Organic Synthesis planning; Residual charge calculation
Elenco autori:
L. Baumer, G. Sala, G. Sello
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