Mechanism of the reaction of methylene with benzene: a study of kinetic hydrogen isotope effects and theoretical calculations

N Hartz, GKS Prakash, GA Olah

Index: Hartz, Nikolai; Surya Prakash; Olah, George A. Journal of the American Chemical Society, 1993 , vol. 115, # 3 p. 901 - 905

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Citation Number: 17

Abstract

Abstract: The reaction mechanism of singlet and triplet methylene with benzene and related aromatic compounds was investigated by kinetic isotope effects (KIEs), solvent effects, and product studies. The results are further rationalized by a series of ab initio calculations at MP2/6-31G*//RHF/6-31G* and UMP2/6-31G*//UHF/6-31G* levels of theory. The proposed IC intermediate for the triplet reaction was found by means of the calculations, whereas no ...