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

Administration (RIO)

Research output: Contribution to journal › Article › peer-review

36 Scopus citations

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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10.1021/ol006106g

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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",

month = aug,

day = "10",

doi = "10.1021/ol006106g",

language = "English (US)",

volume = "2",

pages = "2451--2454",

journal = "Organic Letters",

issn = "1523-7060",

publisher = "American Chemical Society",

number = "16",

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TY - JOUR

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.

UR - https://www.scopus.com/pages/publications/0000225424

UR - https://www.scopus.com/pages/publications/0000225424#tab=citedBy

U2 - 10.1021/ol006106g

DO - 10.1021/ol006106g

M3 - Article

AN - SCOPUS:0000225424

SN - 1523-7060

VL - 2

SP - 2451

EP - 2454

JO - Organic Letters

JF - Organic Letters

IS - 16

ER -

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

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