The beppe program is a modelling approach for the prediction of reaction products. It is a completely theoretical system independent of the control result given by experimental data. It can evaluate the reactivity of the molecules analysed, generate reaction products from starting materials, and furnish an estimation of both the reliability of the results and the possibility of getting different results using different experimental procedures. The development and implementation phases of the algorithms used are described and discussed. The application of the model to the prediction of the products of the Diels-Alder cycloaddition for a set of typical and standard molecules is presented and discussed in comparison with the results of the cameo program.
Reaction prediction by the beppe program. The Diels—Alder cycloaddition / G. Sello. - In: JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM. - ISSN 0166-1280. - 340:1-3(1995), pp. 29-43.
|Titolo:||Reaction prediction by the beppe program. The Diels—Alder cycloaddition|
SELLO, GUIDO GIOVANNI (Primo)
|Settore Scientifico Disciplinare:||Settore CHIM/06 - Chimica Organica|
|Data di pubblicazione:||1995|
|Digital Object Identifier (DOI):||http://dx.doi.org/10.1016/0166-1280(95)93230-K|
|Appare nelle tipologie:||01 - Articolo su periodico|