The application of the CSB to the prediction of single step reactions and reaction pathways

• Authors: Grażyna Nowak , Grzegorz Fic
• Languages of publication: EN

Abstracts

EN

Applications of the CSB (Common-Sense Builder) system for the logic-oriented and knowledge-assisted simulation of chemical reaction courses are described. We present the possibility of using the CSB for two ways of reaction simulation, i.e., as a multi-step process or as single step procedure. Results of the first simulation type are given to predict the course, and to model reaction mechanism. The second one is capable of complex chemical transformations such as multi-component and cascade reactions to generate structurally diverse products for combinatorial chemistry. In several experiments performed, we analyze the capabilities and limitations of the CSB modules and controlling tools for the examination and selective generation of solutions.

Keywords

EN

computer chemistry; CAOS; prediction of chemical reactions; modeling the reaction course; generation of reaction tree; multi-component reactions

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2004
• Volume: 2
• Issue: 4
• Pages: 598-616

Dates

published

1 - 12 - 2004

online

1 - 12 - 2004

Contributors

author

Grażyna Nowak

• Department of Physical Chemistry, Rzeszów University of Technology, 6 Powstańców Warszawy Ave., 35-041, Rzeszów, Poland

author

Grzegorz Fic

• Department of Computer Chemistry, Rzeszów University of Technology, 6 Powstańców Warszawy Ave., 35-041, Rzeszów, Poland

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Identifiers

DOI

10.2478/BF02482724