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- W2092123040 abstract "Kinetic deuterium and carbon-13 isotope effects are calculated for the S N 2 exchange reaction of CH 3 I with *I − (131) and for the CH 3 I solvolysis in water. The normal vibrational frequencies of CH 3 I and of the transition state [Formula: see text] (X = I or OH 2 ) are evaluated from force constants by solving the secular equation with an IBM 7094 computer. Values for force constants of the planar CH 3 moiety (with an sp 2 C atom) in the transition state are obtained by comparison with suitable stable molecules. For the iodide exchange reaction, there is not much dependence of the calculated D isotope effect on the particular choice of ƒ CI and ƒ 12 (interaction between CI stretches) if these force constants are within reasonable limits. The bending force constantƒ HCI (≠) may then be adj usted to reproduce the experimental D isotope effect.Based on the simple transition state model [Formula: see text] it is not possible to obtain agreement with the experimental D effect in the solvolysis reaction without assuming an extremely high value of ƒ HCI . If must be concluded that a water molecule is probably involved in the transition state. On the basis of the model [Formula: see text] the experimental D effect may be reproduced with a suitable choice of ƒ HCI and ƒ HCO . It is shown that, under favorable circumstances, experimental temperature dependence data may be applied for a distinction between different sets of, ƒ CH , ƒ HCH , and ƒ HCI (or ƒ HCO ) which reproduce the experimental isotope effect at one temperature." @default.
- W2092123040 created "2016-06-24" @default.
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- W2092123040 date "1966-08-15" @default.
- W2092123040 modified "2023-09-25" @default.
- W2092123040 title "CALCULATIONS OF KINETIC ISOTOPE EFFECTS FOR THE IODIDE EXCHANGE AND FOR THE SOLVOLYSIS OF METHYL IODIDE" @default.
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- W2092123040 doi "https://doi.org/10.1139/v66-285" @default.
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