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

Abstract

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

An experimental and theoretical investigation into the electronically excited states of para-benzoquinone

“…While the impact energy of 250 eV is perhaps below that required to reach the optical limit, this approach has provided reasonable OOS for other molecules in the past. 36,[51][52][53][54] Full details and an overview of this method are contained in the recent review by Tanaka et al 55 In order to interpret our measured spectra, quantum chemical calculations were also performed. Here the geometry of pBQ was optimised at the B3LYP/aug-cc-pVDZ level.…”

Elastic scattering and vibrational excitation for electron impact on para-benzoquinone

“…[41][42][43][44][45][46] and furfural (e.g., Refs. [47][48][49][50][51][52]. Some of those species studied have been recently reviewed by Brunger 53 and Gorfinkiel and Ptasinska.…”

Excitation of vibrational quanta in furfural by intermediate-energy electrons

“…This similarity, over common energy regimes for vibrational excitation in structurally similar molecules, or at least between molecules with a common ring structural unit, is intriguing and we believe worthy of further consideration. The results from the present study, when combined with those from our other investigations into furfural's electronic structure, 36 ionisation, 37,58 elastic and total scattering, 50 and discrete electronic-state excitation, 58,59 form the basis for assembling the sort of comprehensive data base ultimately needed to better understand the role of atmospheric-pressure low-temperature plasmas on biomass in order to produce biofuels, etc. …”

“…We believe the present study is the first to probe excitation of vibrational quanta in furfural by electron scattering, although some work on its molecular structure and spectroscopy 36 and ionisation dynamics 37 has been published by our team. Nonetheless, we know of no other experimental or theoretical cross sections, either differential or integral, against which we might compare the current results.…”