Making chemical reaction data accessible to the non-chemist

✍ Scribed by J. Brandt; A. von Scholley; M. Wochner

• Publisher: Elsevier Science
• Year: 1984
• Tongue: English
• Weight: 575 KB
• Volume: 33
• Category: Article
• ISSN: 0010-4655
• DOI: 10.1016/0010-4655(84)90121-8

✦ Synopsis

Chemical structures and chemical reaction patterns are potential access keys to chemical information. Traditionally, the "rational" nomenclature was used for access via chemical structures and substructures, but in computer-based I&D-systems it is now replaced by the direct input of the molecular graph that represents the chemical structure. For chemical reactions no similar device was available. A mathematical model of chemical constitution enabled us to develop a rational notation of chemical reactions, which is based exclusively on knowledge of bond changes in the reacting species or structural features (reaction invariant bonds, chemical elements at the reaction site). The notation is built up in hierarchical levels starting with a general description of the valence electron shifting patterns. Thereafter the atoms and bonds in the chemical species taking part in the reactions are considered. The application of this notation in a practical implementation of an information handling system for chemical reactions is described.