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

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)