Study of methanetriol decomposition mechanisms

Using ab initio HF/6–31G** and MP2/6–31G** calculations alternative reactions HC(OH)₃ → HCO₂H + H₂O and HC(OH)₃ + H₂O → HCO₂H + 2H₂O are investigated and the results are compared with relevant PM3, HF/3–21G, and HF/6–31G data. Reactant and product complexes as well as transition states are located on corresponding potential energy surfaces. © 1996 John Wiley & Sons, Inc.