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. Author manuscript; available in PMC: 2019 May 3.
Published in final edited form as: J Am Chem Soc. 2018 Nov 12;140(46):15646–15650. doi: 10.1021/jacs.8b10799

Figure 2.

Figure 2

Computed isomeric transition state structures for N-1 versus N-3 nucleophilic addition; M06–2X/6–31g(d) level of theory (PCM = n-hexane); relative uncorrected electronic energies.