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Singlet-Triplet Energy Gaps in Highly Stabilized Nitrenium Ions: Experimental and Theoretical Study of 1,3-Dimethylbenzotriazolium Ion

McIlroy, S.; Cramer, C. J.; Falvey, D. E.
Org. Lett. 2000, 2, 2451.

The first experimental determination of a singlet-triplet energy gap (DEst) for an organic nitrenium ion was made for 1,3-dimethylbenzotriazolium ion 1. Laser flash photolysis was used to determine DEst for this persistent nitrenium ion and a value of -66 ± 3 kcal mol-1 was obtained. DFT calculations show excellent agreement with the experiment.

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