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

F. Ferreira da  Silva; Emily Lange; P. Limão-Vieira; Nycola C. Jones; Soren Vronning Hoffmann; Marie Jeanne Hubin-Franskin; Jacques P. Delwiche; Michael J. Brunger; Rafael F. C. Neves; Maria Cristina Andreolli Lopes; Maria João Oliveira e Silva; Romarly F. da Costa; Márcio T. N. Varella; Márcio H.F. Bettega; Francisco J. Blanco; Gustavo A. García; Marco A. P. Lima; Darryl B. Jones

doi:10.1063/1.4932603

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

F. Ferreira da Silva, Emily Lange, P. Limão-Vieira, Nycola C. Jones, Soren Vronning Hoffmann, Marie Jeanne Hubin-Franskin, Jacques P. Delwiche, Michael J. Brunger, Rafael F. C. Neves, Maria Cristina Andreolli Lopes, Maria João Oliveira e Silva, Romarly F. da Costa, Márcio T. N. Varella, Márcio H.F. Bettega, Francisco J. Blanco, Gustavo A. García, Marco A. P. Lima, Darryl B. Jones

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Abstract

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.

Original language	English
Article number	144308
Journal	Journal of Chemical Physics
Volume	143
Issue number	14
DOIs	https://doi.org/10.1063/1.4932603
Publication status	Published - 14 Oct 2015

Keywords

BEAM IRRADIATION PRETREATMENT
DIFFERENTIAL CROSS-SECTIONS
ENZYMATIC-HYDROLYSIS
2-FURALDEHYDE VAPOR
VUV PHOTOABSORPTION
ABSORPTION
BIOFUELS
PHOTOCHEMISTRY

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Silva, F. F. D., Lange, E., Limão-Vieira, P., Jones, N. C., Hoffmann, S. V., Hubin-Franskin, M. J., Delwiche, J. P., Brunger, M. J., Neves, R. F. C., Lopes, M. C. A., Silva, M. J. O. E., Costa, R. F. D., Varella, M. T. N., Bettega, M. H. F., Blanco, F. J., García, G. A., Lima, M. A. P., & Jones, D. B. (2015). Electronic excitation of furfural as probed by high-resolution vacuum ultraviolet spectroscopy, electron energy loss spectroscopy, and ab initio calculations. Journal of Chemical Physics, 143(14), [144308]. https://doi.org/10.1063/1.4932603

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

abstract = "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.",

keywords = "BEAM IRRADIATION PRETREATMENT, DIFFERENTIAL CROSS-SECTIONS, ENZYMATIC-HYDROLYSIS, 2-FURALDEHYDE VAPOR, VUV PHOTOABSORPTION, ABSORPTION, BIOFUELS, PHOTOCHEMISTRY",

author = "Silva, {F. Ferreira da} and Emily Lange and P. Lim{\~a}o-Vieira and Jones, {Nycola C.} and Hoffmann, {Soren Vronning} and Hubin-Franskin, {Marie Jeanne} and Delwiche, {Jacques P.} and Brunger, {Michael J.} and Neves, {Rafael F. C.} and Lopes, {Maria Cristina Andreolli} and Silva, {Maria Jo{\~a}o Oliveira e} and Costa, {Romarly F. da} and Varella, {M{\'a}rcio T. N.} and Bettega, {M{\'a}rcio H.F.} and Blanco, {Francisco J.} and Garc{\'i}a, {Gustavo A.} and Lima, {Marco A. P.} and Jones, {Darryl B.}",

note = "F.F.S. and P.L.V. acknowledge the Portuguese Foundation for Science and Technology (FCT-MEC) through Grant Nos. SFRH/BPD/68979/2010 and SFRH/BSAB/105792/2014, respectively, the research Grant Nos. PTDC/FIS-ATO/1832/2012 and UID/FIS/00068/2013. P.L.V. also acknowledges his Visiting Research Fellow position at Flinders University, Adelaide, South Australia. The Patrimoine of the University of Liege, the Fonds National de la Recherche Scientifique, and the Fonds de la Recherche Fondamentale Collective of Belgium have also supported this research. E.L. and R.F.C.N. thank CNPq (Brazil) and the Science Without Borders Programme for opportunities to study abroad. The authors wish to acknowledge the beam time at the ISA synchrotron at Aarhus University, Denmark. The research leading to these results has received funding from the European Community's Seventh Framework Programme (Grant No. FP7/2007-2013) CALIPSO under Grant Agreement No. 312284. D.B.J. thanks the Australian Research Council for financial support provided through a Discovery Early Career Research Award. M.J.B. also thanks the Australian Research Council for some financial support, while M.J.B. and M.C.A.L. acknowledge the Brazilian agencies CNPq and FAPEMIG for financial support. F.B. and G.G. acknowledge partial financial support from the Spanish Ministry MINECO (Project No. FIS2012-31230) and the EU COST Action No. CM1301 (CELINA). Finally, R.F.C., M.T.do N.V., M.H.F.B., and M.A.P.L. acknowledge support from the Brazilian agency CNPq.",

year = "2015",

month = oct,

day = "14",

doi = "10.1063/1.4932603",

language = "English",

volume = "143",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "14",

}

Silva, FFD, Lange, E, Limão-Vieira, P, Jones, NC, Hoffmann, SV, Hubin-Franskin, MJ, Delwiche, JP, Brunger, MJ, Neves, RFC, Lopes, MCA, Silva, MJOE, Costa, RFD, Varella, MTN, Bettega, MHF, Blanco, FJ, García, GA, Lima, MAP & Jones, DB 2015, 'Electronic excitation of furfural as probed by high-resolution vacuum ultraviolet spectroscopy, electron energy loss spectroscopy, and ab initio calculations', Journal of Chemical Physics, vol. 143, no. 14, 144308. https://doi.org/10.1063/1.4932603

TY - JOUR

T1 - Electronic excitation of furfural as probed by high-resolution vacuum ultraviolet spectroscopy, electron energy loss spectroscopy, and ab initio calculations

AU - Silva, F. Ferreira da

AU - Lange, Emily

AU - Limão-Vieira, P.

AU - Jones, Nycola C.

AU - Hoffmann, Soren Vronning

AU - Hubin-Franskin, Marie Jeanne

AU - Delwiche, Jacques P.

AU - Brunger, Michael J.

AU - Neves, Rafael F. C.

AU - Lopes, Maria Cristina Andreolli

AU - Silva, Maria João Oliveira e

AU - Costa, Romarly F. da

AU - Varella, Márcio T. N.

AU - Bettega, Márcio H.F.

AU - Blanco, Francisco J.

AU - García, Gustavo A.

AU - Lima, Marco A. P.

AU - Jones, Darryl B.

N1 - F.F.S. and P.L.V. acknowledge the Portuguese Foundation for Science and Technology (FCT-MEC) through Grant Nos. SFRH/BPD/68979/2010 and SFRH/BSAB/105792/2014, respectively, the research Grant Nos. PTDC/FIS-ATO/1832/2012 and UID/FIS/00068/2013. P.L.V. also acknowledges his Visiting Research Fellow position at Flinders University, Adelaide, South Australia. The Patrimoine of the University of Liege, the Fonds National de la Recherche Scientifique, and the Fonds de la Recherche Fondamentale Collective of Belgium have also supported this research. E.L. and R.F.C.N. thank CNPq (Brazil) and the Science Without Borders Programme for opportunities to study abroad. The authors wish to acknowledge the beam time at the ISA synchrotron at Aarhus University, Denmark. The research leading to these results has received funding from the European Community's Seventh Framework Programme (Grant No. FP7/2007-2013) CALIPSO under Grant Agreement No. 312284. D.B.J. thanks the Australian Research Council for financial support provided through a Discovery Early Career Research Award. M.J.B. also thanks the Australian Research Council for some financial support, while M.J.B. and M.C.A.L. acknowledge the Brazilian agencies CNPq and FAPEMIG for financial support. F.B. and G.G. acknowledge partial financial support from the Spanish Ministry MINECO (Project No. FIS2012-31230) and the EU COST Action No. CM1301 (CELINA). Finally, R.F.C., M.T.do N.V., M.H.F.B., and M.A.P.L. acknowledge support from the Brazilian agency CNPq.

PY - 2015/10/14

Y1 - 2015/10/14

N2 - 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.

AB - 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.

KW - BEAM IRRADIATION PRETREATMENT

KW - DIFFERENTIAL CROSS-SECTIONS

KW - ENZYMATIC-HYDROLYSIS

KW - 2-FURALDEHYDE VAPOR

KW - VUV PHOTOABSORPTION

KW - ABSORPTION

KW - BIOFUELS

KW - PHOTOCHEMISTRY

UR - http://www.scopus.com/inward/record.url?scp=84944246140&partnerID=8YFLogxK

U2 - 10.1063/1.4932603

DO - 10.1063/1.4932603

M3 - Article

C2 - 26472380

AN - SCOPUS:84944246140

VL - 143

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 14

M1 - 144308

ER -

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

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Keywords

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