AM1 and PM3 calculations of the potential energy surfaces for hydroxymethyl radical reactions with nitric oxide and nitrogen dioxide
Kalkanis, G. H.; Shields, G. C. AM1 and PM3 Calculations of the Potential Energy Surfaces for Hydroxymethyl Radical Reactions with Nitric Oxide and Nitrogen Dioxide. J. Phys. Chem. 1991, 95 (13), 5085-5089.
The AM1 and PM3 molecular orbital methods have been utilized to investigate the reactions of CH2OH with NO and NO2. PM3 and AM1 calculated heats of formation differ from experimental values by 8.6 and 18.8 kcal mol-1, respectively. The dominant reaction of CH2OH with NO is predicted to produce the adduct HOCH2NO, supporting the hypothesis of Pagsberg, Munk, Anastasi, and Simpson. Calculated activation energies for the NO2 system predict the formation of the adducts HOCH2NO2 and HOCH2ONO. In addition, the PM3 calculations predict that the abstraction reaction producing CH2O and HNO2 is more likely than one producing CH2O and HONO from reactions of CH2OH with NO2.
Journal of Physical Chemistry