Utilization of generalized energy-based fragmentation method on the study of hydrogen abstraction reactions of large methyl esters was written by Chi, Yawei;You, Xiaoqing;Zhang, Lidong;Li, Wei. And the article was included in Combustion and Flame in 2018.COA of Formula: C8H16O2 The following contents are mentioned in the article:
Accurate reaction energies and barrier heights are essential for the construction of reliable combustion kinetics models of various fuels. Nevertheless, the computational cost for electronic energy calculations using high-level ab initio methods increases dramatically with the size of mols. A solution to this problem is to utilize a generalized energy-based fragmentation (GEBF) approach, as it has been found to be effective in reducing the scaling of the computational cost in calculation of energetics and other mol. properties for many large mols., clusters, and crystals with various quantum chem. methods. This work attempts to apply this GEBF approach in the study of one important type of reactions of large Me esters, i.e., the hydrogen abstraction reactions by hydrogen atoms. The energies of stationary points on the potential energy surfaces were examined using both conventional quantum chem. methods and the GEBF method at the QCISD(T)/CBS// M06-2X/6-311+ + g(d,p) level for CnH2n+1COOCH3 (n = 4, 5) + H reactions. The results show that the unsigned energy deviation of the GEBF method from the conventional method is less than 0.1 kcal/mol, while the computational time is greatly reduced, e.g. up to 90% at the QCISD(T)/cc-pVTZ level. Based on the quantum chem. calculations, rate constants of the hydrogen abstraction reactions of CnH2n+1COOCH3 (n = 4, 5, 8) by H atoms were computed. This study involved multiple reactions and reactants, such as Methyl heptanoate (cas: 106-73-0COA of Formula: C8H16O2).
Methyl heptanoate (cas: 106-73-0) belongs to esters. Volatile esters with characteristic odours are used in synthetic flavours, perfumes, and cosmetics. Certain volatile esters are used as solvents for lacquers, paints, and varnishes. Many esters have the potential for conformational isomerism, but they tend to adopt an s-cis (or Z) conformation rather than the s-trans (or E) alternative, due to a combination of hyperconjugation and dipole minimization effects. The preference for the Z conformation is influenced by the nature of the substituents and solvent, if present. Lactones with small rings are restricted to the s-trans (i.e. E) conformation due to their cyclic structure.COA of Formula: C8H16O2
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics