The photoelectron spectra and electronic structure of 2-carbonyl furans

Klapstein, Dieter; MacPherson, Charles D.; O’Brien, Robert T.

doi:10.1139/v90-118

“…Here, we note that the correct ordering of the 21a ′ (HOMO-1) and 4a ′′ (HOMO) has been established through photoelectron spectroscopy and is supported by calculations. 16,32 Vibronic coupling also plays an important role in the observed structure as per Tables II-V, especially in the low energy absorption band. As far as the Rydberg states are concerned, the authors are not aware of any previous results for furfural, as considered here, to have been reported in the literature.…”

Section: Electronic State Spectroscopy: Results and Discussionmentioning

confidence: 83%

Electronic excitation of furfural as probed by high-resolution vacuum ultraviolet spectroscopy, electron energy loss spectroscopy, and ab initio calculations

Silva

¹

,

Lange

²

,

Limão-Vieira

³

et al. 2015

The Journal of Chemical Physics

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Articles you may be interested inElectronic excitation of carbonyl sulphide (COS) by high-resolution vacuum ultraviolet photoabsorption and electron-impact spectroscopy in the energy region from 4 to 11 eV J. Chem. Phys. 142, 064303 (2015); 10.1063/1.4907200Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations J. Chem. Phys. 141, 104311 (2014) The electronic spectroscopy of isolated furfural (2-furaldehyde) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 3.5-10.8 eV energy-range, with absolute cross section measurements derived. Electron energy loss spectra are also measured over a range of kinematical conditions. Those energy loss spectra are used to derive differential cross sections and in turn generalised oscillator strengths. These experiments are supported by ab initio calculations in order to assign the excited states of the neutral molecule. The good agreement between the theoretical results and the measurements allows us to provide the first quantitative assignment of the electronic state spectroscopy of furfural over an extended energy range. C 2015 AIP Publishing LLC. [http://dx

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“…The present furfural average orbital kinetic energies were obtained from density functional theory (DFT), with a B3LYP/aug-cc-pVDZ model chemistry, calculations within the GAUSSIAN 09 code. 39 They were subsequently combined with experimental PES 5,28 and calculated OVGF/aug-cc-pVDZ (Ref. 5) ionization energies.…”

Section: Analysis Procedures and Theorymentioning

confidence: 99%

“…6,7 This structural similarity also produces comparable features in their ground and excited state electronic structures (extensive discussion of the electronic structures of furan and furfural is available 4,5,[28][29][30] ), so that a comparison between their complementary cross sections might be feasible. In this case, the band I electronicstates in furfural 4,7 might correspond to the excitation of the 3 B 2 electronic-state in furan.…”

Section: Introductionmentioning

confidence: 99%

The electron-furfural scattering dynamics for 63 energetically open electronic states

Costa

¹

,

Varella

²

,

Bettega

³

et al. 2016

The Journal of Chemical Physics

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Electron collisions with phenol: Total, integral, differential, and momentum transfer cross sections and the role of multichannel coupling effects on the elastic channel J. Chem. Phys. 142, 104304 (2015) (2015)]. Generally, very good agreement is found. In addition, ICSs calculated with our independent atom model (IAM) with screening corrected additivity rule (SCAR) formalism, extended to account for interference (I) terms that arise due to the multi-centre nature of the scattering problem, are also reported. The sum of those ICSs gives the IAM-SCAR+I total cross section for electron-furfural scattering. Where possible, those calculated IAM-SCAR+I ICS results are compared against corresponding results from the present measurements with an acceptable level of accord being obtained. Similarly, but only for the band I and band II excited electronic states, we also present results from our Schwinger multichannel method with pseudopotentials calculations. Those results are found to be in good qualitative accord with the present experimental ICSs. Finally, with a view to assembling a complete cross section data base for furfural, some binary-encounter-Bethe-level total ionization cross sections for this collision system are presented. C 2016 AIP Publishing LLC. [http://dx

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“…6,7 This structural similarity also produces comparable features in their ground and excited state electronic structures (extensive discussion of the electronic structures of furan and furfural is available 4,5,[28][29][30] ), so that a comparison between their complementary cross sections might be feasible. In this case, the band I electronicstates in furfural 4,7 might correspond to the excitation of the 3 B 2 electronic-state in furan.…”

Section: Introductionmentioning

confidence: 99%

Integral elastic, electronic-state, ionization, and total cross sections for electron scattering with furfural

Jones

¹

,

Costa

²

,

Varella

³

et al. 2016

The Journal of Chemical Physics

View full text Add to dashboard Cite

Electron collisions with phenol: Total, integral, differential, and momentum transfer cross sections and the role of multichannel coupling effects on the elastic channel J. Chem. Phys. 142, 104304 (2015) (2015)]. Generally, very good agreement is found. In addition, ICSs calculated with our independent atom model (IAM) with screening corrected additivity rule (SCAR) formalism, extended to account for interference (I) terms that arise due to the multi-centre nature of the scattering problem, are also reported. The sum of those ICSs gives the IAM-SCAR+I total cross section for electron-furfural scattering. Where possible, those calculated IAM-SCAR+I ICS results are compared against corresponding results from the present measurements with an acceptable level of accord being obtained. Similarly, but only for the band I and band II excited electronic states, we also present results from our Schwinger multichannel method with pseudopotentials calculations. Those results are found to be in good qualitative accord with the present experimental ICSs. Finally, with a view to assembling a complete cross section data base for furfural, some binary-encounter-Bethe-level total ionization cross sections for this collision system are presented. C 2016 AIP Publishing LLC.[http://dx

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The photoelectron spectra and electronic structure of 2-carbonyl furans

Cited by 31 publications

References 18 publications

Electronic excitation of furfural as probed by high-resolution vacuum ultraviolet spectroscopy, electron energy loss spectroscopy, and ab initio calculations

Electronic excitation of furfural as probed by high-resolution vacuum ultraviolet spectroscopy, electron energy loss spectroscopy, and ab initio calculations

The electron-furfural scattering dynamics for 63 energetically open electronic states

Integral elastic, electronic-state, ionization, and total cross sections for electron scattering with furfural

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