Use of an improved ion–solvent potential‐energy function to calculate the reaction rate and α‐deuterium and microsolvation kinetic isotope effects for the gas‐phase SN2 reaction of Cl−(H2O) with CH3Cl

Xin Gui Zhao; Da‐Hong Lu; Yi‐Ping Liu; Gillian C. Lynch; Donald G. Truhlar

doi:10.1063/1.463698

Use of an improved ion–solvent potential‐energy function to calculate the reaction rate and α‐deuterium and microsolvation kinetic isotope effects for the gas‐phase SN2 reaction of Cl−(H2O) with CH3Cl

The Journal of Chemical Physics ◽

10.1063/1.463698 ◽

1992 ◽

Vol 97 (9) ◽

pp. 6369-6383 ◽

Cited By ~ 23

Author(s):

Xin Gui Zhao ◽

Da‐Hong Lu ◽

Yi‐Ping Liu ◽

Gillian C. Lynch ◽

Donald G. Truhlar

Keyword(s):

Potential Energy ◽

Gas Phase ◽

Energy Function ◽

Reaction Rate ◽

Isotope Effects ◽

Potential Energy Function ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Sn2 Reaction

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Interpretation of the Gas-Phase Solvent Deuterium Kinetic Isotope Effects in the SN2 Reaction Mechanism: Comparison of Theoretical and Experimental Results in the Reaction of Microsolvated Fluoride Ions with Methyl Halides

The Journal of Physical Chemistry A ◽

10.1021/jp0627168 ◽

2006 ◽

Vol 110 (48) ◽

pp. 13112-13121 ◽

Cited By ~ 10

Author(s):

Gustavo E. Davico

Keyword(s):

Reaction Mechanism ◽

Gas Phase ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Experimental Results ◽

Fluoride Ions ◽

Methyl Halides ◽

Kinetic Isotope ◽

Sn2 Reaction

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Direct dynamics calculations of reaction rate and kinetic isotope effects in enzyme catalysed reactions

Faraday Discussions ◽

10.1039/b201183m ◽

2002 ◽

Vol 122 ◽

pp. 223-242 ◽

Cited By ~ 20

Author(s):

Gary Tresadern ◽

Sara Nunez ◽

Paul F. Faulder ◽

Hong Wang ◽

Ian H. Hillier ◽

...

Keyword(s):

Reaction Rate ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Direct Dynamics ◽

Kinetic Isotope

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Kinetic isotope effects for the H2+ C2H ↔ C2H2+ H reaction based on the ab initio calculations and a global potential energy surface

International Journal of Chemical Kinetics ◽

10.1002/kin.20482 ◽

2010 ◽

Vol 42 (5) ◽

pp. 289-298 ◽

Cited By ~ 1

Author(s):

Liping Ju ◽

Dongsheng Wang

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope

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Thermal Rate Coefficients and Kinetic Isotope Effects for the Reaction OH + CH4 → H2O + CH3 on an ab Initio-Based Potential Energy Surface

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.8b01201 ◽

2018 ◽

Vol 122 (10) ◽

pp. 2645-2652 ◽

Cited By ~ 6

Author(s):

Jun Li ◽

Hua Guo

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Rate Coefficients ◽

Kinetic Isotope

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A New Empirical Intermolecular Potential Energy Function for Hydrogen Bonding: Application to the Gas Phase and Solid State of Carboxylic Acids and Alcohols

Environmental Effects on Molecular Structure and Properties - The Jerusalem Symposia on Quantum Chemistry and Biochemistry ◽

10.1007/978-94-010-1837-1_27 ◽

1976 ◽

pp. 437-457 ◽

Cited By ~ 1

Author(s):

F. A. Momany

Keyword(s):

Hydrogen Bonding ◽

Solid State ◽

Potential Energy ◽

Gas Phase ◽

Carboxylic Acids ◽

Energy Function ◽

Potential Energy Function ◽

Intermolecular Potential

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Reactivity and Secondary Kinetic Isotope Effects in the SN2 Reaction Mechanism: Dioxygen Radical Anion and Related Nucleophiles

Journal of the American Chemical Society ◽

10.1021/ja993093x ◽

2000 ◽

Vol 122 (8) ◽

pp. 1740-1748 ◽

Cited By ~ 20

Author(s):

Gustavo E. Davico ◽

Veronica M. Bierbaum

Keyword(s):

Reaction Mechanism ◽

Radical Anion ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Sn2 Reaction

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An Improved Potential Energy Surface for the H2Cl System and Its Use for Calculations of Rate Coefficients and Kinetic Isotope Effects

The Journal of Physical Chemistry ◽

10.1021/jp960781j ◽

1996 ◽

Vol 100 (32) ◽

pp. 13575-13587 ◽

Cited By ~ 68

Author(s):

Thomas C. Allison ◽

Gillian C. Lynch ◽

Donald G. Truhlar ◽

Mark S. Gordon

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Rate Coefficients ◽

Kinetic Isotope

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Stable carbon kinetic isotope effects for the production of methacrolein and methyl vinyl ketone from the gas-phase reactions of isoprene with ozone and hydroxyl radicals

Atmospheric Environment ◽

10.1016/j.atmosenv.2010.07.046 ◽

2010 ◽

Vol 44 (34) ◽

pp. 4135-4141 ◽

Cited By ~ 19

Author(s):

Richard Iannone ◽

Ralf Koppmann ◽

Jochen Rudolph

Keyword(s):

Gas Phase ◽

Hydroxyl Radicals ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Vinyl Ketone ◽

Methyl Vinyl Ketone ◽

Stable Carbon ◽

Gas Phase Reactions ◽

Methyl Vinyl ◽

Kinetic Isotope

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Comment on “An Improved Potential Energy Surface for the H2Cl System and Its Use for Calculations of Rate Coefficients and Kinetic Isotope Effects” and “Quantum Mechanical Rate Coefficients for the Cl + H2Reaction”

The Journal of Physical Chemistry ◽

10.1021/jp963086k ◽

1996 ◽

Vol 100 (51) ◽

pp. 20172-20172 ◽

Cited By ~ 4

Author(s):

S. S. Kumaran ◽

J. V. Michael

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Rate Coefficients ◽

Quantum Mechanical ◽

Kinetic Isotope

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The carbon kinetic isotope effects of ozone-alkene reactions in the gas-phase and the impact of ozone reactions on the stable carbon isotope ratios of alkenes in the atmosphere

Geophysical Research Letters ◽

10.1029/2003gl017221 ◽

2003 ◽

Vol 30 (13) ◽

Cited By ~ 24

Author(s):

R. Iannone ◽

R. S. Anderson ◽

J. Rudolph ◽

L. Huang ◽

D. Ernst

Keyword(s):

Gas Phase ◽

Isotope Effects ◽

Stable Carbon Isotope ◽

Kinetic Isotope Effects ◽

Stable Carbon ◽

Stable Carbon Isotope Ratios ◽

Carbon Isotope Ratios ◽

Kinetic Isotope ◽

The Impact ◽

Ozone Reactions

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