Experimental and theoretical studies of the doubly substituted methyl-ethyl Criegee intermediate: Infrared action spectroscopy and unimolecular decay to OH radical products

Victoria P. Barber; Anne S. Hansen; Yuri Georgievskii; Stephen J. Klippenstein; Marsha I. Lester

doi:10.1063/5.0002422

Experimental and theoretical studies of the doubly substituted methyl-ethyl Criegee intermediate: Infrared action spectroscopy and unimolecular decay to OH radical products

The Journal of Chemical Physics ◽

10.1063/5.0002422 ◽

2020 ◽

Vol 152 (9) ◽

pp. 094301 ◽

Cited By ~ 4

Author(s):

Victoria P. Barber ◽

Anne S. Hansen ◽

Yuri Georgievskii ◽

Stephen J. Klippenstein ◽

Marsha I. Lester

Keyword(s):

Theoretical Studies ◽

Oh Radical ◽

Methyl Ethyl ◽

Action Spectroscopy ◽

Experimental And Theoretical Studies

Download Full-text

Experimental and Theoretical Studies of the Reaction of the OH Radical with Alkyl Sulfides: 3. Kinetics and Mechanism of the OH Initiated Oxidation of Dimethyl, Dipropyl, and Dibutyl Sulfides: Reactivity Trends in the Alkyl Sulfides and Development of a Predictive Expression for the Reaction of OH with DMS

The Journal of Physical Chemistry A ◽

10.1021/jp9010668 ◽

2009 ◽

Vol 113 (24) ◽

pp. 6697-6709 ◽

Cited By ~ 12

Author(s):

M. B. Williams ◽

P. Campuzano-Jost ◽

A. J. Hynes ◽

A. J. Pounds

Keyword(s):

Kinetics And Mechanism ◽

Theoretical Studies ◽

Oh Radical ◽

Experimental And Theoretical Studies

Download Full-text

Experimental and theoretical studies of gas phase NO3 and OH radical reactions with formaldehyde, acetaldehyde and their isotopomersElectronic supplementary information (ESI) available: program package FACSIMILE for simulation of the complex set of reactions and the kinetics of the reactor system. Kinetic data from the acetaldehyde studies, the spectral ranges and the compounds included in the subtraction procedures, and a full report of the statistical analyses. Calculated energies of the reactants, intermediate stationary points of the potential energy surface, and the products. Calculated vibrational wavenumbers of the reactants and transition states. See http://www.rsc.org/suppdata/cp/b2/b211234p/

Physical Chemistry Chemical Physics ◽

10.1039/b211234p ◽

2003 ◽

Vol 5 (9) ◽

pp. 1790-1805 ◽

Cited By ~ 48

Author(s):

Barbara D'Anna ◽

Vebjørn Bakken ◽

Jon Are Beukes ◽

Claus J. Nielsen ◽

Katarzyna Brudnik ◽

...

Keyword(s):

Gas Phase ◽

Energy Surface ◽

Stationary Points ◽

Supplementary Information ◽

Theoretical Studies ◽

Oh Radical ◽

Spectral Ranges ◽

Kinetics Of ◽

Experimental And Theoretical Studies ◽

Vibrational Wavenumbers

Download Full-text

Experimental and Theoretical Studies of the Reaction of the OH Radical with Alkyl Sulfides: 1. Direct Observations of the Formation of the OH−DMS Adduct−Pressure Dependence of the Forward Rate of Addition and Development of a Predictive Expression at Low Temperature

The Journal of Physical Chemistry A ◽

10.1021/jp063873+ ◽

2007 ◽

Vol 111 (1) ◽

pp. 89-104 ◽

Cited By ~ 24

Author(s):

M. B. Williams ◽

P. Campuzano-Jost ◽

B. M. Cossairt ◽

A. J. Hynes ◽

A. J. Pounds

Keyword(s):

Low Temperature ◽

Pressure Dependence ◽

Forward Rate ◽

Theoretical Studies ◽

Oh Radical ◽

Direct Observations ◽

Experimental And Theoretical Studies

Download Full-text

Experimental and theoretical studies of the reaction of the OH radical with alkyl sulfides: 2. Kinetics and mechanism of the OH initiated oxidation of methylethyl and diethyl sulfides; observations of a two channel oxidation mechanism

Physical Chemistry Chemical Physics ◽

10.1039/b703957n ◽

2007 ◽

Vol 9 (31) ◽

pp. 4370 ◽

Cited By ~ 9

Author(s):

M. B. Williams ◽

P. Campuzano-Jost ◽

A. J. Pounds ◽

A. J. Hynes

Keyword(s):

Oxidation Mechanism ◽

Kinetics And Mechanism ◽

Theoretical Studies ◽

Oh Radical ◽

Experimental And Theoretical Studies

Download Full-text

INFLUENCE OF 5-HALOGENATION ON THE STRUCTURE OF PROTONATED URIDINE: IRMPD ACTION SPECTROSCOPY AND THEORETICAL STUDIES OF THE PROTONATED 5-HALOURIDINES

Proceedings of the 71st International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2016.mh15 ◽

2016 ◽

Author(s):

Harrison Roy ◽

Jos Oomens ◽

Giel Berden ◽

M Rodgers ◽

Justin Lee ◽

...

Keyword(s):

Theoretical Studies ◽

Action Spectroscopy

Download Full-text

EXPERIMENTAL AND THEORETICAL STUDIES OF TURBULENT FORCED CONVECTION IN A PIPE WITH EXPONENTIALLY-DISTRIBUTED WALL HEAT FLUX

Proceeding of International Heat Transfer Conference 8 ◽

10.1615/ihtc8.1870 ◽

1986 ◽

Cited By ~ 1

Author(s):

John Derek Jackson ◽

W. B. Hall ◽

Mark A. Cotton ◽

Brian P. Axcell

Keyword(s):

Heat Flux ◽

Forced Convection ◽

Wall Heat Flux ◽

Theoretical Studies ◽

Experimental And Theoretical Studies

Download Full-text

Experimental and Theoretical Studies on The Effect of The Progress of Breakage in Rocks on Elastic Wave Propagation Velocity

Journal of the Mining and Metallurgical Institute of Japan ◽

10.2473/shigentosozai1953.94.1080_77 ◽

1978 ◽

Vol 94 (1080) ◽

pp. 77-83

Author(s):

Katsuhiko KANEKO ◽

Hiroyuki INOUE ◽

Koichi SASSA ◽

Ichiro ITO

Keyword(s):

Wave Propagation ◽

Elastic Wave ◽

Propagation Velocity ◽

Elastic Wave Propagation ◽

Theoretical Studies ◽

Wave Propagation Velocity ◽

Experimental And Theoretical Studies

Download Full-text

The Stabilizing Effect of Pre-Equilibria: A Trifluoromethyl Complex as CF2 Reservoir in Catalytic Olefin Difluorocarbenation

10.26434/chemrxiv.13424117.v1 ◽

2020 ◽

Author(s):

Thomas Louis-Goff ◽

Huu Vinh Trinh ◽

Eileen Chen ◽

Arnold L. Rheingold ◽

Christian Ehm ◽

...

Keyword(s):

High Selectivity ◽

Side Reactions ◽

Theoretical Studies ◽

Attractive Feature ◽

Catalyst Recovery ◽

Wide Range ◽

Stabilizing Effect ◽

Experimental And Theoretical Studies

A new, efficient, catalytic difluorocarbenation of olefins to give 1,1-difluorocyclopropanes is presented. The catalyst, an organobismuth complex, uses TMSCF3 as a stoichiometric difluorocarbene source. We demonstrate both the viability and robustness of this reaction over a wide range of alkenes and alkynes, including electron-poor alkenes, to generate the corresponding 1,1-difluorocyclopropanes and 1,1-difluorocyclopropenes. Ease of catalyst recovery from the reaction mixture is another attractive feature of this method. In depth experimental and theoretical studies showed that the key difluorocarbene-generating step proceeds through a bismuth non-redox synchronous mechanism generating a highly reactive free CF2 in an endergonic pre-equilibrium. It is the reversibility when generating the difluorocarbene that accounts for the high selectivity, while minimizing CF2-recombination side-reactions.

Download Full-text