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

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.