Synchrotron Photoionization Investigation of the Oxidation of Ethyl <i>tert</i>-Butyl Ether

Winfough, Matthew; Yao, Rong; Ng, Martin; Catani, Katherine J.; Meloni, Giovanni

doi:10.1021/acs.jpca.6b11507

Cited by 7 publications

(11 citation statements)

References 54 publications

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“…The CBS–QB3 method is used because of its energy accuracy of 4–5 kJ mol −1 as given by Montgomery et al [ 62 ]. In addition, this composite model provides reliable structural parameters, bond lengths, bond angles, and harmonic vibrational frequencies, which can be used for spectral simulation [ 64 ].…”

Section: Methodsmentioning

confidence: 99%

Study of the Synchrotron Photoionization Oxidation of Alpha-Angelica Lactone (AAL) Initiated by O(3P) at 298, 550, and 700 K

Rezaei

Meloni

2021

Molecules

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In recent years, biofuels have been receiving significant attention because of their potential for decreasing carbon emissions and providing a long-term renewable solution to unsustainable fossil fuels. Currently, lactones are some of the alternatives being produced. Many lactones occur in a range of natural substances and have many advantages over bioethanol. In this study, the oxidation of alpha-angelica lactone initiated by ground-state atomic oxygen, O(3P), was studied at 298, 550, and 700 K using synchrotron radiation coupled with multiplexed photoionization mass spectrometry at the Lawrence Berkeley National Lab (LBNL). Photoionization spectra and kinetic time traces were measured to identify the primary products. Ketene, acetaldehyde, methyl vinyl ketone, methylglyoxal, dimethyl glyoxal, and 5-methyl-2,4-furandione were characterized as major reaction products, with ketene being the most abundant at all three temperatures. Possible reaction pathways for the formation of the observed primary products were computed using the CBS–QB3 composite method.

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Section: Methodsmentioning

confidence: 99%

Study of the Synchrotron Photoionization Oxidation of Alpha-Angelica Lactone (AAL) Initiated by O(3P) at 298, 550, and 700 K

Rezaei

Meloni

2021

Molecules

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“…Reaction species were characterized using multiplexed time- and energy-resolved mass spectrometry coupled with tunable synchrotron radiation. Details of the instrumentation have been described in depth elsewhere. − …”

Section: Experimental Methodsmentioning

confidence: 99%

“…Electronic structure calculations are used to compute AIE, simulate PI spectra, and perform potential energy scans to investigate the reaction mechanisms. Using Gaussian 09 software program with CBS-QB3 composite model, all electronic structure calculations were performed. ,− The composite model has highly accurate energetics with an absolute deviation of 4–5 kJ/mol. , It also provides reliable optimized molecular structural parameters such as bond angles, bond lengths, and vibrational frequencies . If the AIE of a species is not available in the literature, it can be calculated using the formula where E 0 represents the zero-point energy corrected total electronic energy.…”

Section: Methodsmentioning

confidence: 99%

Study of Methylidyne Radical (CH and CD) Reaction with 2,5-Dimethylfuran Using Multiplexed Synchrotron Photoionization Mass Spectrometry

Carrasco

Meloni

2018

J. Phys. Chem. A

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At 298 K the reactions of 2,5-dimethlyfuran + CH(XΠ) and + CD radicals were investigated using synchrotron radiation coupled with multiplexed photoionization mass spectrometry at the Lawrence Berkeley National Laboratory. Reaction products were characterized based on their photoionization spectra and kinetic time traces. The CBS-QB3 level of theory was used for all energy calculations, and potential energy surface scans were used to determine thermodynamically favorable reaction mechanisms. The two entrance pathways observed in the reactions are CH insertion within the C-O bond and CH addition to the π-bond system. Both yield initial 6-membered ring radical intermediates. Primary products from the CH addition pathway were observed at m/ z = 108, 66, and 42. The two CHO isomers at m/ z = 108 formed are 1,2,4-heptatrien-6-one and 3-hepten-5-yne-2-one. At m/ z = 66, the three CH isomers observed are 1,3-cyclopentadiene, 3-penten-1-yne (E), and 1-pent-4-yne. Ketene ( m/ z = 42) is also observed. From CH insertion entrance channel, the three CH isomers produced are 1,2,4-hexatriene (Z), 2-hexen-4-yne (E), and 1,3,4-hexatriene. Patterns of H-loss, CHO-loss, and CO-loss observed were also in agreement with trends observed in other similar studies. H-assisted isomerization pathways have been considered as well for the formation of m/ z = 66, 80, and 108 isomers.

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“…Reactions are carried out using a multiplexed time-resolved mass spectrometer at the Advanced Light Source (ALS) of Lawrence Berkeley National Laboratory. The apparatus is described in further detail elsewhere. − The instrument consists of a chemical reactor with a vacuum system, a photoionization source, a mass spectrometer, and an ion detector. The reaction species are ionized by continuously tunable vacuum ultraviolet synchrotron radiation with energies ranging from 8.0 to 11.0 eV with 0.025 eV increments.…”

Section: Experimental Sectionmentioning

confidence: 99%

Investigation of Oxidation Reaction Products of 2-Phenylethanol Using Synchrotron Photoionization

et al. 2018

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A photolytically Cl-initiated oxidation reaction of 2-phenylethanol (2PE) was carried out at the Advanced Light Source (ALS) in the Lawrence Berkeley National Laboratory. Using the multiplex photoionization mass spectrometer, coupled with the tunable vacuum ultraviolet radiation of the ALS, data were collected at low pressure (4-6 Torr) and temperature (298-550 K) regimes. Data analysis was performed via characterization of the reaction species photoionization spectra and kinetic traces. Products and reaction pathways are also computed using the CBS-QB3 composite method. The present results suggest primary products m/ z = 30 (formaldehyde), 106 (benzaldehyde), and 120 (phenylacetaldehyde) at 298 K, and m/ z = 120 (phenylacetaldehyde) at 550 K. Branching fractions at room temperature are 27 ± 6.5% for formaldehyde, 24 ± 4.5% for benzaldehyde, and 25 ± 5.8% for phenylacetaldehyde and 60 ± 14% for phenylacetaldehyde at 550 K.

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Synchrotron Photoionization Investigation of the Oxidation of Ethyl tert-Butyl Ether

Cited by 7 publications

References 54 publications

Study of the Synchrotron Photoionization Oxidation of Alpha-Angelica Lactone (AAL) Initiated by O(3P) at 298, 550, and 700 K

Study of the Synchrotron Photoionization Oxidation of Alpha-Angelica Lactone (AAL) Initiated by O(3P) at 298, 550, and 700 K

Study of Methylidyne Radical (CH and CD) Reaction with 2,5-Dimethylfuran Using Multiplexed Synchrotron Photoionization Mass Spectrometry

Investigation of Oxidation Reaction Products of 2-Phenylethanol Using Synchrotron Photoionization

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