1997
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Abstract: In an attempt to understand the dramatic difference in reactivity between phenylnitrene (1a) and pentafluorophenylnitrene (1b), the ring expansion reactions of several fluorinated arylnitrenes have been studied computationally at the CASPT2N/cc-pVDZ//CASSCF(8,8)/6-31G* + ZPE level of theory. The nitrenes considered include 2,6-difluorophenylnitrene (1c), 3,5-difluorophenylnitrene (1d), 4-fluorophenylnitrene (1e), and 2-fluorophenylnitrene (1f). In all cases ring expansion of the open-shell singlet nitrenes (1)… Show more

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