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Solvent Polarization and Kinetic Isotope Effects in Nitroethane Deprotonation and Implications to the Nitroalkane Oxidase Reaction

✍ Scribed by Major, Dan T.; York, Darrin M.; Gao, Jiali

Book ID: 121006448
Publisher: American Chemical Society
Year: 2005
Tongue: English
Weight: 142 KB
Volume: 127
Category: Article
ISSN: 0002-7863
DOI: 10.1021/ja055881u

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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