Calculation of Kinetic Isotope Effects for Intramolecular Hydrogen Shift Reactions Using Semiclassical Instanton Approach

Maksym Kryvohuz

doi:10.1021/jp4099073

Calculation of Kinetic Isotope Effects for Intramolecular Hydrogen Shift Reactions Using Semiclassical Instanton Approach

The Journal of Physical Chemistry A ◽

10.1021/jp4099073 ◽

2014 ◽

Vol 118 (3) ◽

pp. 535-544 ◽

Cited By ~ 24

Author(s):

Maksym Kryvohuz

Keyword(s):

Isotope Effects ◽

Kinetic Isotope Effects ◽

Hydrogen Shift ◽

Kinetic Isotope ◽

Intramolecular Hydrogen

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Geometrical and Kinetic Isotope Effects on R–H(D)···R Type Intramolecular Hydrogen Bonds (R = CH2, NH, and O) Using a Multi-Component Molecular Orbital Method

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.81.820 ◽

2008 ◽

Vol 81 (7) ◽

pp. 820-825 ◽

Cited By ~ 11

Author(s):

Yoko Kikuta ◽

Takayoshi Ishimoto ◽

Umpei Nagashima

Keyword(s):

Hydrogen Bonds ◽

Molecular Orbital ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Orbital Method ◽

Molecular Orbital Method ◽

Intramolecular Hydrogen Bonds ◽

Kinetic Isotope ◽

Intramolecular Hydrogen

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Efficient estimators for quantum instanton evaluation of the kinetic isotope effects: Application to the intramolecular hydrogen transfer in pentadiene

The Journal of Chemical Physics ◽

10.1063/1.2768930 ◽

2007 ◽

Vol 127 (11) ◽

pp. 114309 ◽

Cited By ~ 55

Author(s):

Jiří Vaníček ◽

William H. Miller

Keyword(s):

Hydrogen Transfer ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Intramolecular Hydrogen ◽

Quantum Instanton

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Three applications of path integrals: equilibrium and kinetic isotope effects, and the temperature dependence of the rate constant of the [1,5] sigmatropic hydrogen shift in (Z)-1,3-pentadiene

Journal of Molecular Modeling ◽

10.1007/s00894-010-0711-y ◽

2010 ◽

Vol 16 (11) ◽

pp. 1779-1787 ◽

Cited By ~ 17

Author(s):

Tomáš Zimmermann ◽

Jiří Vaníček

Keyword(s):

Temperature Dependence ◽

Rate Constant ◽

Isotope Effects ◽

Path Integrals ◽

Kinetic Isotope Effects ◽

Hydrogen Shift ◽

Kinetic Isotope

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Sizeable Increase of Kinetic Isotope Effects and Tunnelling in Coupled Electron–Proton Transfers in Presence of the Quaternary Ions. PCET Processes and Hydrogen Tunnelling as a “Probe” for Structuring and Dynamical Phenomena in Water Solution

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.2012.0150 ◽

2011 ◽

pp. 110923034559006

Author(s):

Cvijeta Jakobušić Brala ◽

Ana Karković ◽

Ivana Sajenko ◽

Viktor Pilepić ◽

Stanko Uršić

Keyword(s):

Water Solution ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Proton Transfers ◽

Sizeable Increase

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Primary and secondary kinetic isotope effects in proton (H+/D+) and chloronium ion (35Cl+/37Cl+) affinities

Journal of Mass Spectrometry ◽

10.1002/jms.219 ◽

2001 ◽

Vol 36 (10) ◽

pp. 1140-1148 ◽

Cited By ~ 20

Author(s):

F�bio Cesar Gozzo ◽

Marcos N. Eberlin

Keyword(s):

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope

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Theoretical Simulations of Heavy-Atom Kinetic Isotope Effects in Aliphatic Claisen Rearrangement

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c07784 ◽

2020 ◽

Vol 124 (51) ◽

pp. 10678-10686

Author(s):

Yuqing Xu ◽

Kin-Yiu Wong ◽

Meishan Wang ◽

Desheng Liu ◽

Wenkai Zhao ◽

...

Keyword(s):

Claisen Rearrangement ◽

Isotope Effects ◽

Heavy Atom ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Theoretical Simulations

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Stereochemistry and kinetic isotope effects in the decarboxylation of S-adenosylmethionine catalyzed by the pyruvyl enzyme, S-adenosylmethionine decarboxylase.

Journal of Biological Chemistry ◽

10.1016/s0021-9258(19)69595-5 ◽

1981 ◽

Vol 256 (7) ◽

pp. 3233-3239

Author(s):

R.R. Allen ◽

J.P. Klinman

Keyword(s):

Isotope Effects ◽

Kinetic Isotope Effects ◽

Adenosylmethionine Decarboxylase ◽

Kinetic Isotope

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Ab Initio Density Functional Calculations of Deuterium Kinetic Isotope Effects for Decomposition of Dimethylnitramine

The Journal of Physical Chemistry A ◽

10.1021/jp962326t ◽

1997 ◽

Vol 101 (7) ◽

pp. 1370-1373 ◽

Cited By ~ 11

Author(s):

Nathan J. Harris ◽

Koop Lammertsma

Keyword(s):

Ab Initio ◽

Density Functional Calculations ◽

Density Functional ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope

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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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Interpretation of Transient-State Kinetic Isotope Effects†

Biochemistry ◽

10.1021/bi9509107 ◽

1996 ◽

Vol 35 (1) ◽

pp. 83-88 ◽

Cited By ~ 7

Author(s):

Harvey F. Fisher ◽

Swapan K. Saha

Keyword(s):

Isotope Effects ◽

Transient State ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

State Kinetic

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