ISSN print edition: 0366-6352
ISSN electronic edition: 1336-9075
Registr. No.: MK SR 9/7

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Influence of Polar Medium on the Barrier Energy of 1—2 Isomerization of Methoxyl Radical A Study by ab initio Cavity Model

P. Mach, O. Kyseľ, and P. Neogrády

Polymer Institute, Slovak Academy of Sciences, SK-842 36 Bratislava


Abstract: Using ab initio cavitation continuum model on 6-31 G** SCF level it was found that polar environment decreases the height of barrier for isomerization of CH3O radical to CH2OH radical approximately by 5 kJ mol-1. This rather small energetic effect is predominantly due to the change in quadrupole moment which is higher for the product (CH2OH radical) than for the transition state. But the barrier is still high enough (about 133 kJ mol-1) to make CH3O radical kinetically stable.

Full paper in Portable Document Format: 476a354.pdf


Chemical Papers 47 (6) 354–355 (1993)

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