Singlet - Triplet energy gaps in highly stabilized nitrenium ions: Experimental and theoretical study of 1,3-dimethylbenzotriazolium ion

Sean McIlroy, Christopher J. Cramer, Daniel E. Falvey

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Abstract

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

Original languageEnglish (US)
Pages (from-to)2451-2454
Number of pages4
JournalOrganic Letters
Volume2
Issue number16
DOIs
StatePublished - Aug 10 2000

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