Theoretical Study of Reaction Mechanism ofCatalytic Intramolecular Cyclization Using Automated Search Method

Abstract

an intramolecular cyclization reaction ofalkyne acid using palladium (0) catalyst was reported by ogiwara et al. since theproduct of this reaction has a core structural unit found in many naturallyproducts, this reaction itself is also useful. in this research, comprehensivereaction paths were searched using artificial force induced reaction (afir)method which is an automated reaction path search method. and furthermore, weused prim's algorithm, a graph theory algorithm, to determine the reasonablereaction path. several paths reach to product were found without using prioriknowledge such as structure of tss. as a result of examining variouspossibilities, it was found that the reaction started from the cleavage of thec-h bond at the propargylic position of the substrate.