Application of Ab Initio Quantum Mechanical Calculations to Investigate Oxidation of C-7 and C-14 Methyl Esters: An Alternative Fuel

Using Gaussian 03 [1] program the electronic structure of the C-14 methyl ester, C14H28O2 (methyl tridecanoate), one of the components of biodiesel and the species involved in the unimolecular and bimolecular decompositions of it were estimated. For the electronic calculations the density functional theory (DFT) at B3LYP/6-311G(d, p) level and complete basis set (CBS-QB3) were applied. Using the KHIMERA program [2], contributions from energies,...