Residual charges on atoms in organic structures: A new method for the identification of conjugated systems and the evaluation of atomic charge distribution on them
Articolo
Data di Pubblicazione:
1989
Citazione:
Residual charges on atoms in organic structures: A new method for the identification of conjugated systems and the evaluation of atomic charge distribution on them / L. Baumer, G. Sala, G. Sello. - In: TETRAHEDRON COMPUTER METHODOLOGY. - ISSN 0898-5529. - 2:2(1989), pp. 93-103. [10.1016/0898-5529(89)90011-0]
Abstract:
The extension of a previously described method for the evaluation of atomic charges in organic structures is presented. The application to conjugated and aromatic systems is considered. The identification of the atoms involved in the conjugation and their conjugative distances is afforded by a novel and straightforward method. Merging of the two algorithms for charge calculation is accomplished. The method is tested through calculation of several molecules and results are discussed.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
Algorithm; Atom electronegativities and covalent radii; Computer-Aided Organic Synthesis planning; Conjugated systems; Identification of conjugation; Residual charges calculation
Elenco autori:
L. Baumer, G. Sala, G. Sello
Link alla scheda completa: