The Journal of Physical Chemistry

Kinetics for reactions of the nitrate radical (NO3. cntdot.) with aldehydes in acetonitrile

O Ito, S Akiho, M Iino

Index: Ito, Osamu; Akiho, Seiji; Iino, Masashi Journal of Physical Chemistry, 1989 , vol. 93, # 10 p. 4079 - 4083

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Citation Number: 28

Abstract

Summary The enhanced experimental kinetic isotope effect and abnormally low activation energies for the reactions F+ H20/D20 indicate that quantum mechanical tunneling may be important in these abstraction mechanisms. Both ab initio methods and a semiempirical BEBO potential are unable to accurately reproduce the experimental parameters using standard transition-state theory and a one-dimensional tunneling model. The best ab initio ...

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