Methyl Acetate and its singly deuterated isotopomers in the interstellar medium

TL;DR

This study models the formation, spectral properties, and predicted abundances of methyl acetate and its deuterated isotopomers in interstellar space, aiding future astronomical detection efforts.

Contribution

It provides a comprehensive chemical network and spectral data for methyl acetate and its isotopomers, including quantum chemical calculations and catalog files for detection.

Findings

Efficient production of methyl acetate and isotopomers in gas and ice phases.

Predicted spectral lines for isotopomers to assist in astronomical observations.

Quantum chemical calculations of spectral properties in infrared and sub-millimeter regions.

Abstract

Methyl acetate (CH_3COOCH_3) has been recently observed by IRAM 30 m radio telescope in Orion though the presence of its deuterated isotopomers is yet to be confirmed. We therefore study the properties of various forms of methyl acetate, namely, CH_3COOCH_3, CH_2DCOOCH_3 and CH_3COOCH_2D. Our simulation reveals that these species could be produced efficiently both in gas as well as in ice phases. Production of methyl acetate could follow radical-radical reaction between acetyl (CH_3CO) and methoxy (CH_3O) radicals. To predict abundances of CH_3COOCH_3 along with its two singly deuterated isotopomers and its two isomers (ethyl formate and hydroxyacetone), we prepare a gas-grain chemical network to study chemical evolution of these molecules. Since gas phase rate coefficients for methyl acetate and its related species were unknown, either we consider similar rate coefficients for similar types of reactions (by following existing data bases) or we carry out quantum chemical calculations to estimate the unknown rate coefficients. For the surface reactions, we use adsorption energies of reactants from some earlier studies. Moreover, we perform quantum chemical calculations to obtain spectral properties of methyl acetate in infrared and sub-millimeter regions. We prepare two catalog files for the rotational transitions of CH_2DCOOCH_3 and CH_3COOCH_2D in JPL format, which could be useful for their detection in regions of interstellar media where CH_3COOCH_3 has already been observed.