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

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

Reactive mode composition factor analysis of transition states: the case of coupled electron–proton transfers

2019 ◽  
Vol 21 (45) ◽  
pp. 24912-24918 ◽  
Author(s):  
Mauricio Maldonado-Domínguez ◽  
Daniel Bím ◽  
Radek Fučík ◽  
Roman Čurík ◽  
Martin Srnec
Keyword(s):  
Factor Analysis ◽  
Kinetic Energy ◽  
Isotope Effects ◽  
Transition States ◽  
Kinetic Isotope Effects ◽  
Composition Factor ◽  
Kinetic Isotope ◽  
Proton Transfers ◽  
Relative Kinetic ◽  
Reactive Mode

The kinetic energy distribution in the reactive mode in transition states correlates the asynchronicity of CPET with relative kinetic isotope effects.

Kinetic Isotope Effects on Metal to Nitrogen Proton Transfers

1995 ◽  
Vol 34 (26) ◽  
pp. 6497-6504 ◽  
Author(s):  
Kjell-Tore Smith ◽  
Mats Tilset ◽  
S. Soley Kristjansdottir ◽  
Jack R. Norton
Keyword(s):  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
Proton Transfers

Carbon-13 Kinetic Isotope Effects in the Decarbonylation Of Liquid Formic Acid in Water Solution

1999 ◽  
Vol 35 (3) ◽  
pp. 157-165 ◽  
Author(s):  
M. Zieliński ◽  
N. Ogrinc ◽  
I. Kobal ◽  
A. Zielińska ◽  
H. Papiernik-zielińska
Keyword(s):  
Formic Acid ◽  
Water Solution ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope

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

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

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

2002 ◽  
Vol 122 ◽  
pp. 223-242 ◽  
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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