Detailed kinetic modeling of dimethoxymethane. Part I: Ab initio thermochemistry and kinetics predictions for key reactions

Despite the great interest in oxygenated methyl ethers as diesel fuel additives and as fuels themselves, the influence of their methylenedioxy group(s) (O–CH2–O) has never been quantified using ab initio methods. In this study we elucidate the kinetics and thermochemistry of dimethoxymethane using high-level ab initio (CCSD(T)/aug-cc-pV(D+T)Z//B2PLYPD3BJ/6-311++g(d,p)) and statistical mechanics methods. We model torsional modes as hindered...