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Theoretical study of kinetic hydrogen isotope effect in proton-transfer reactions between ethyl nitroacetate and bases

✍ Scribed by É. D. German


Book ID
112439237
Publisher
Springer
Year
1978
Tongue
English
Weight
283 KB
Volume
27
Category
Article
ISSN
1573-9171

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Combined QM/MM and path integral simulat
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## Abstract An integrated Feynman path integral‐free energy perturbation and umbrella sampling (PI‐FEP/UM) method has been used to investigate the kinetic isotope effects (KIEs) in the proton transfer reaction between nitroethane and acetate ion in water. In the present study, both nuclear and elec