Computer design of heterocyclic ring-opening reactions

D. A. Maiboroda, V. V. Scherbukhin, E. V. Babaev
1995 AIP Conference Proceedings  
Novel approach to the problem of computer design of heterocychc ringopening reactions is discussed. Few empirical rules are proposed to estimate the most probable bond to be cleaved in azole structures. This rules implemented as the algorithm into computer program FROG permit one to predict reasonable nonequivalent products of heterocyclic ring opening.
doi:10.1063/1.47787 fatcat:ttb5qj7vf5donbb2cyc3fobtyq