Quantum Chemical Reactivity Investigation on ism Methyl Acetate Through DFT Studies

Abstract

The reliability of the product that will arise from the millions of reactions that are taking place in interstellar medium is dependent on the analysis of the rate constant. The current investigation is a chemical modelling research performed with Density Functional Theory (DFT) studies utilizing a foundation set of B3LYP 6-311++ G (d, p). The hydrolysis of methyl acetate in the interstellar medium is described using the quantum chemical parameters EHOMO (highest occupied molecular orbital energy), ELUMO (lowe probable reactive sites of the interstellar chemical methyl acetate in the ISM condition, the local reactivity descriptors Fukui function, NBO, and MEP were analysed in depth. The thermo chemical investigation contributed to the improvement of the chemical reaction mechanism and the calculation of the rate constant of the species under investigation results in the analysis of feasibility of the reaction under study.