Reaction mechanisms of methylidine radical theoretically with trans- and cis-hidroximethylene

Abstract

The reaction mechanisms of methylidene radical (CH) with trans- and cis-hydroximethylene have been studied theoretically by means Density Functional Theory (DFT) calculations using BHandHLYP method with the basis set aug-cc-pvdz and aug-cc-pvtz. Our present results indicate that pre reaction complexes formed without activation energy barriers at the initial stage of the both reaction mechanisms. The possible pathways for the formation of 7 products such as CH₂ + HCO, CH₃ + CO, H₂CCO +H, H₂ + CCHO, C₂H + H₂O, HCCOH + H and C₂H₂ + OH) has been discussed in detail.