Extended analysis of hydroxyacetone in the torsional ground state

Braakman, Rogier; Drouin, Brian J.; Weaver, Susanna L. Widicus; Blake, Geoffrey A.

doi:10.1016/j.jms.2010.09.003

Cited by 7 publications

(9 citation statements)

References 24 publications

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“…The three species are implemented in MADEX. For hydroxyacetone the available spectroscopic data have been summarized by Braakman et al (2010) and cover frequencies up to 431.8 GHz (dipole moments from Kattija-Ari & Harmony 1980). We obtain an upper limit to its column density of 8×10 13 cm −2 (see also Apponi et al 2006 for an upper limit to its column density towards SgrB2).…”

Section: Resultsmentioning

confidence: 99%

Discovery of Methyl Acetate and Gauche Ethyl Formate in Orion

Tercero

Kleiner

Cernicharo

et al. 2013

ApJ

102

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We report on the discovery of methyl acetate, CH 3 COOCH 3 , through the detection of a large number of rotational lines from each one of the spin states of the molecule: AA species (A 1 or A 2 ), EA species (E 1 ), AE species (E 2 ), EE species (E 3 or E 4 ). We also report the detection, for the first time in space, of the gauche conformer of ethyl formate, CH 3 CH 2 OCOH, in the same source. The trans conformer is also detected for the first time outside the galactic center source SgrB2. From the derived velocity of the emission of methyl acetate we conclude that it arises mainly from the compact ridge region with a total column density of (4.2±0.5)×10 15 cm −2 . The derived rotational temperature is 150 K. The column density for each conformer of ethyl formate, trans and gauche, is (4.5±1.0)×10 14 cm −2 . Their abundance ratio indicates a kinetic temperature of 135 K for the emitting gas and suggests that gas phase reactions could participate efficiently in the formation of both conformers in addition to cold ice mantle reactions on the surface of dust grains.

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Section: Resultsmentioning

confidence: 99%

Discovery of Methyl Acetate and Gauche Ethyl Formate in Orion

Tercero

Kleiner

Cernicharo

et al. 2013

ApJ

102

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“…Hydroxyacetone (HA) is just such a system. HA has been the focus of work in many fields due to its physiological, industrial, and astrochemical significance. ,− This work focuses on HA’s role as a prevalent semivolatile atmospheric hydroxycarbonyl. HA has been observed experimentally in situ with other secondary organics known to contribute to SOA formation .…”

Section: Introductionmentioning

confidence: 99%

“…Although HA has been thoroughly examined in the gas, condensed (aqueous), and solid phases using multiple spectroscopic techniques, ,− little to no work has been done on the surface chemistry of HA at liquid interfaces. To elucidate the behavior and conformational distribution of HA at the air–water interface, this study uses vibrational sum frequency (VSF) spectroscopy, a surface specific technique, in combination with surface tensiometry and computational methodologies.…”

Section: Introductionmentioning

confidence: 99%

Model Behavior: Characterization of Hydroxyacetone at the Air–Water Interface Using Experimental and Computational Vibrational Sum Frequency Spectroscopy

et al. 2018

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Small atmospheric aldehydes and ketones are known to play a significant role in the formation of secondary organic aerosols (SOA). However, many of them are difficult to experimentally isolate, as they tend to form hydration and oligomer species. Hydroxyacetone (HA) is unusual in this class as it contributes to SOA while existing predominantly in its unhydrated monomeric form. This allows HA to serve as a valuable model system for similar secondary organic carbonyls. In this paper the surface behavior of HA at the air-water interface has been investigated using vibrational sum frequency (VSF) spectroscopy and Wilhelmy plate surface tensiometry in combination with computational molecular dynamics simulations and density functional theory calculations. The experimental results demonstrate that HA has a high degree of surface activity and is ordered at the interface. Furthermore, oriented water is observed at the interface, even at high HA concentrations. Spectral features also reveal the presence of both cis and trans HA conformers at the interface, in differing orientations. Molecular dynamics results indicate conformer dependent shifts in HA orientation between the subsurface (∼5 Å deep) and surface. Together, these results provide a picture of a highly dynamic, but statistically ordered, interface composed of multiple HA conformers with solvated water. These results have implications for HA's behavior in aqueous particles, which may affect its role in the atmosphere and SOA formation.

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“…The bifunctional hydroxyacetone (CH 3 COCH 2 OH, 1 ) carries two functional groups: a carbonyl moiety (CO) and a hydroxyl group (OH). It exemplifies a methyl-substituted glycolaldehyde (HCOCH 2 OH) derivative and is linked to the 3C sugar dihydroxyacetone (HOCH 2 COCH 2 OH, ‘C 3 (H 2 O) 3 ’), a compound widely observed in the soluble organic fraction of carbonaceous chondrites, 29 by replacing a hydrogen atom of the methyl group by a second hydroxyl group. 25 In organic chemistry, hydroxyacetone (CH 3 COCH 2 OH, 1 ) has been discussed as a critical starting material in the synthesis of aldehydes and ketones (Fig.…”

Section: Introductionmentioning

confidence: 99%