https://www.selleckchem.com/pr....oducts/sb-415286.htm
Recently, methyl pentanoate (MP) was proposed as a viable biodiesel surrogate to petroleum-based fuels. To better understand the pyrolysis chemistry of MP, the unimolecular decomposition kinetics of MP is theoretically investigated on the basis of ab initio calculations; ten primary channels, including four intramolecular H-shifts and six C-C and C-O bond fissions, are identified. The geometries are optimized at the M06-2X/cc-pVTZ level of theory, and accurate barrier heights are determined using the DLPNO-CCSD(T)/CBS(T-Q) method, whi
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