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

doi:10.1021/ol006106g

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 (△E_st) for an organic nitrenium ion was made for 1,3-dimethylbenzotriazolium ion 1. Laser flash photolysis was used to determine △E_st 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 language	English (US)
Pages (from-to)	2451-2454
Number of pages	4
Journal	Organic Letters
Volume	2
Issue number	16
DOIs	https://doi.org/10.1021/ol006106g
State	Published - Aug 10 2000

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

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.",

author = "Sean McIlroy and Cramer, {Christopher J.} and Falvey, {Daniel E.}",

year = "2000",

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doi = "10.1021/ol006106g",

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journal = "Organic Letters",

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T1 - Singlet - Triplet energy gaps in highly stabilized nitrenium ions

T2 - Experimental and theoretical study of 1,3-dimethylbenzotriazolium ion

AU - McIlroy, Sean

AU - Cramer, Christopher J.

AU - Falvey, Daniel E.

PY - 2000/8/10

Y1 - 2000/8/10

N2 - (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.

AB - (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.

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

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