Photodissociation of phenol in the adiabatic representation: Tunneling, motions of phenyl ring, and kinetic isotope effects

2018 ◽  
Vol 118 (24) ◽  
pp. e25786 ◽  
Author(s):  
Ying He ◽  
Huali Zhao ◽  
Wenji Wang
Keyword(s):  
Phenyl Ring ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
Adiabatic Representation

Carbon-13 kinetic isotope effects. V. Substituent effects on k12/k13 for alcoholysis of 1-phenyl-1-bromoethane

1969 ◽  
Vol 47 (13) ◽  
pp. 2506-2509 ◽  
Author(s):  
Jan Bron ◽  
J. B. Stothers
Keyword(s):  
Isotope Effect ◽  
Phenyl Ring ◽  
Kinetic Isotope Effect ◽  
Isotope Effects ◽  
Isotopic Fractionation ◽  
Substituent Effects ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
Factor Governing

As a test of our earlier interpretations of the 13C kinetic isotope effects found for alcoholysis of 1-phenyl-1-bromoethane, we have examined the effect of the p-methyl and p-bromo substituents on the 13C fractionations in ethanol and methanol. Isotopic fractionation at the α-carbon is found to be substituent dependent, and the observed trend is consistent with the proposal that stabilization of the cationic center by the phenyl ring is a major factor governing the isotope effect in these systems. The first example of an inverse primary kinetic isotope effect for carbon (k12/k13 < 1) is described.

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

Interpretation of Transient-State Kinetic Isotope Effects†

Biochemistry ◽  
1996 ◽  
Vol 35 (1) ◽  
pp. 83-88 ◽  
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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