Journal of the American Chemical Society p. 901 - 905 (1993)
Update date:2022-08-03
Topics:
Hartz, Nikolai
Surya Prakash
Olah, George A.
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 1c intermediate for the triplet reaction was found by means of the calculations, whereas no singlet analog 1 could be found.
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