FTIR spectra and density functional theory P.E.D. assignments of oxiranes in Ar matrix at 12K

Gontrani, Lorenzo; Cesaro, Stella Nunziante; Stranges, Stefano; Bencivenni, L.; Pierett, A.

doi:10.1016/j.saa.2013.12.005

Cited by 10 publications

(7 citation statements)

References 45 publications

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“…Our IR spectra of amorphous propylene oxide agree with expectations from the spectra of liquid, gaseous, and matrixisolated PrO published by, among others, Tobin (1960) and Gontrani et al (2014). The sharpening, new splittings, and spectral shifts seen on crystallization are from the adherence of the amorphous and crystalline ices to different sets of selection rules.…”

Section: Spectra Properties and Reactionssupporting

confidence: 87%

“…See Hollenberg & Dows (1961) or our recent papers for additional details (e.g., Gerakines & Hudson 2015b). Table 1ʼs comments on the motions associated with each vibration are from Tobin (1960), but see Gontrani et al (2014) for more-accurate descriptions.…”

Section: Infrared Spectra Of Propylene Oxidementioning

confidence: 99%

“…For recent examples seeGerakines & Hudson (2015a). FromTobin (1960) Gontrani et al (2014). have more accurate, more complex descriptions.…”

mentioning

confidence: 99%

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Laboratory Investigations into the Spectra and Origin of Propylene Oxide: A Chiral Interstellar Molecule

Hudson

Loeffler

Yocum

2017

ApJ

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Propylene oxide was recently identified in the interstellar medium, but few laboratory results are available for this molecule to guide current and future investigations. To address this situation, here we report infrared spectra, absorption coefficients, and band strengths of solid propylene oxide along with the first measurement of its refractive index and a calculation of its density, all for the amorphous solid form of the compound. We present the first experimental results showing a low-temperature formation pathway for propylene oxide near 10 K in interstellar ice analogs. Connections are drawn between our new results and the interstellar molecules propanal and acetone, and predictions are made about several as yet unobserved vinyl alcohols and methylketene. Comparisons are given to earlier laboratory work and a few applications to interstellar and solar system astrochemistry are described.

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Section: Spectra Properties and Reactionssupporting

confidence: 87%

Section: Infrared Spectra Of Propylene Oxidementioning

confidence: 99%

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Laboratory Investigations into the Spectra and Origin of Propylene Oxide: A Chiral Interstellar Molecule

Hudson

Loeffler

Yocum

2017

ApJ

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“…Swalen & Hershbach (1957) and Hershbach & Swalen (1958) discussed the internal barrier of PrO and its various rotational transitions in the ground and torsionally excited states. Later, Creswell & Schwendeman (1977) authors (Polavarapu et al 1985;Lowe et al, 1986;Gontrani et al 2014). Recently, the IR spectrum of solid PrO was experimentally obtained by Hudson et al (2017).…”

Section: Introductionmentioning

confidence: 99%

Chemical and radiative transfer modeling of propylene oxide

Das

Gorai

Chakrabarti

2019

A&A

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Context. The recent identification of the first complex chiral molecule, propylene oxide (PrO) in space opens up a new window to further study the origin of homochirality on the Earth. There are some recent studies to explain the formation of PrO however additional studies on the formation of this species are needed for better understanding.Aims. We seek to prepare a complete reaction network to study the formation of propylene oxide in the astrophysically relevant conditions. Based on our results, a detailed radiative transfer modeling has been carried out to propose some more transitions which would potentially be targeted in the millimeter wave domain.Methods. Gas-grain chemical network was used to explain the observed abundance of PrO in a cold shell surrounding the high-mass star-forming region of Sgr B2. Quantum chemical calculations were employed to study various reaction parameters and to compute multiple vibrational frequencies of PrO. Results. To model the formation of PrO in the observed region, we considered a dark cloud model. Additionally, we used a model to check the feasibility of forming PrO in the hot core region. Some potential transitions in the millimeter wave domain are predicted which could be useful for the future astronomical detection. Radiative transfer modeling has been utilized to extract the physical condition which might be useful to know the properties of the source in detail. Moreover, vibrational transitions of PrO has been provided which could be very useful for the future detection of PrO by the upcoming James Webb Space Telescope (JWST).

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“…The peaks at 1026 cm À 1 and 1408 cm À 1 are due to CH 3 wagging and CH 3 deformation modes in PO. [3,5,13,14] The peaks at 1102 cm À 1 and 1269 cm À 1 correspond to ring-CH 3 stretching and ring deformation. [13] Solvation of PO has also been studied using vibrational circular dichroism and optical rotation dispersion spectroscopy.…”

Section: Ftir Of Po and Pgmentioning

confidence: 99%

Chirality Retention in Aqueous Propylene Oxide Hydration: Chirality of the Transition State

Shukla¹,

Yu²,

Pradhan³

et al. 2021

Israel Journal of Chemistry

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The hydration kinetics of enantiomerically pure propylene oxide (PO, CH 3 *CHCH 2 O) to chiral propylene glycol (PG, CH 3 *CH(OH)CH 2 OH) in aqueous solution have been studied using FTIR while simultaneously monitoring the net chirality of the reaction mixture. The hydration reaction appears to be first-order in the PO concentration with a rate constant of k ffi0.05 hr À 1 . More importantly, the reaction is enantioselective; the product PG retains the chirality of the 2C carbon in PO with ~2 : 1 selectivity. The fact that there is some inversion of the chirality suggests that the dominant transition state is one in which the 2CÀ O bond in PO is cleaved, resulting in a close to planar transition state capable of inversion during hydration. If the transition state involved 1CÀ O cleavage it would retain the rigid chiral center of the PO reactant, preventing significant inversion.

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FTIR spectra and density functional theory P.E.D. assignments of oxiranes in Ar matrix at 12K

Cited by 10 publications

References 45 publications

Laboratory Investigations into the Spectra and Origin of Propylene Oxide: A Chiral Interstellar Molecule

Laboratory Investigations into the Spectra and Origin of Propylene Oxide: A Chiral Interstellar Molecule

Chemical and radiative transfer modeling of propylene oxide

Chirality Retention in Aqueous Propylene Oxide Hydration: Chirality of the Transition State

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