The Formation of C3O3H6 Structural Isomers in the Gas Phase through Barrierless Pathways: Formation and Spectroscopic Characterization of Methoxy Acetic Acid

Abstract

Abstract Gas phase formation processes feasible at low temperatures are determined theoretically for 38 isomers obeying the C3O3H6 empirical formula, one of them, the simplest ketose dihydroxyacetone, has been observed in gas phase sources. A preliminary search for isomeric forms first targets ethoxy formic acid (C2H5–O–COOH) as the most stable isomer followed by lactic acid. Profiles corresponding to the minimum energy pathways reveal that the favored conformers of 14 of these isomers can be formed in the gas phase through 29 barrierless processes involving the OH*, CH3O*, HCO*, CH3*, CH2OH, HCOO*, and OHCO* radicals, all of them observed in the interstellar medium. Kinetic rates are provided at 200, 298, and 500 K, confirming the suitability of 16 processes at low temperatures. Faster processes involve the OH hydroxyl radical whereas, to a lesser degree, the processes involving the HOCO radical and the methoxy methyl radical CH3O*, are quite significant. Spectroscopic parameters (rovibrational and torsional) are obtained for methoxy acetic acid (CH3–O–CH2COOH) for which two low-lying isoenergetic conformers can be produced from the CH3OCH2* radical predicted to be a precursor of abundant observed molecules. Profiles and spectroscopic properties make methoxy acetic acid a good candidate to be detected in the gas phase of extraterrestrial sources.