ChemInform Abstract: Reaction Planning: Computer-Aided Discovery of a Novel Elimination Reaction

Autor:	Rainer Herges, Christoph Hoock
Rok vydání:	2010
Předmět:	Pericyclic reaction Elimination reaction Computer program Chemistry Computer-aided Order (ring theory) Graph theory General Medicine Nuclear Experiment Algorithm
Zdroj:	ChemInform. 23
ISSN:	0931-7597
DOI:	10.1002/chin.199222253
Popis:	Algorithms based on graph theory and implemented in a computer program have been used to search for unprecedented reactions. This approach is illustrated by a systematic and exhaustive screening of pericyclic reactions in order to find new reactions useful in the synthesis of conjugated dienes. Two reactions were found. They were optimized by structural variation with the aid of quantum-chemical calculations and were then experimentally verified.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e226eae0193f79217e3d69d07173e918 https://doi.org/10.1002/chin.199222253 Zobrazit plný text záznamu Plný text