Electronic States of Tetrahydrofurfuryl Alcohol (THFA) As Studied by VUV Spectroscopy and Ab Initio Calculations

P Limao-Vieira; D Duflot; M Hubin-Fraskin; J Delwiche; S Hoffmann; Luca Chiari; Darryl Jones; Michael Brunger; M Lopes

doi:10.1021/jp501634w

Electronic States of Tetrahydrofurfuryl Alcohol (THFA) As Studied by VUV Spectroscopy and Ab Initio Calculations

P Limao-Vieira, D Duflot, M Hubin-Fraskin, J Delwiche, S Hoffmann, Luca Chiari, Darryl Jones, Michael Brunger, M Lopes

Research output: Contribution to journal › Article › peer-review

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Abstract

The electronic spectroscopy of isolated tetrahydrofurfuryl alcohol (THFA) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 5.0-10.8 eV energy-range, with absolute cross-section measurements derived. The He(I) photoelectron spectrum was also collected to quantify ionization energies in the 9-16 eV spectral region. These experiments are supported by the first high-level ab initio calculations performed on the excited states of the neutral molecule and on the ground and excited state of the positive ion. The good agreement between the theoretical results and the measurements allows us to quantify for the first time the electronic-state spectroscopy of THFA. The present work also considers the question of the lowest energy conformers of the molecule and its population distribution at room temperature.

Original language	English
Pages (from-to)	6425-6434
Number of pages	10
Journal	Journal of Physical Chemistry A
Volume	118
Issue number	33
DOIs	https://doi.org/10.1021/jp501634w
Publication status	Published - 21 Aug 2014

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title = "Electronic States of Tetrahydrofurfuryl Alcohol (THFA) As Studied by VUV Spectroscopy and Ab Initio Calculations",

abstract = "The electronic spectroscopy of isolated tetrahydrofurfuryl alcohol (THFA) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 5.0-10.8 eV energy-range, with absolute cross-section measurements derived. The He(I) photoelectron spectrum was also collected to quantify ionization energies in the 9-16 eV spectral region. These experiments are supported by the first high-level ab initio calculations performed on the excited states of the neutral molecule and on the ground and excited state of the positive ion. The good agreement between the theoretical results and the measurements allows us to quantify for the first time the electronic-state spectroscopy of THFA. The present work also considers the question of the lowest energy conformers of the molecule and its population distribution at room temperature.",

author = "P Limao-Vieira and D Duflot and M Hubin-Fraskin and J Delwiche and S Hoffmann and Luca Chiari and Darryl Jones and Michael Brunger and M Lopes",

year = "2014",

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T1 - Electronic States of Tetrahydrofurfuryl Alcohol (THFA) As Studied by VUV Spectroscopy and Ab Initio Calculations

AU - Limao-Vieira, P

AU - Duflot, D

AU - Hubin-Fraskin, M

AU - Delwiche, J

AU - Hoffmann, S

AU - Chiari, Luca

AU - Jones, Darryl

AU - Brunger, Michael

AU - Lopes, M

PY - 2014/8/21

Y1 - 2014/8/21

N2 - The electronic spectroscopy of isolated tetrahydrofurfuryl alcohol (THFA) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 5.0-10.8 eV energy-range, with absolute cross-section measurements derived. The He(I) photoelectron spectrum was also collected to quantify ionization energies in the 9-16 eV spectral region. These experiments are supported by the first high-level ab initio calculations performed on the excited states of the neutral molecule and on the ground and excited state of the positive ion. The good agreement between the theoretical results and the measurements allows us to quantify for the first time the electronic-state spectroscopy of THFA. The present work also considers the question of the lowest energy conformers of the molecule and its population distribution at room temperature.

AB - The electronic spectroscopy of isolated tetrahydrofurfuryl alcohol (THFA) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 5.0-10.8 eV energy-range, with absolute cross-section measurements derived. The He(I) photoelectron spectrum was also collected to quantify ionization energies in the 9-16 eV spectral region. These experiments are supported by the first high-level ab initio calculations performed on the excited states of the neutral molecule and on the ground and excited state of the positive ion. The good agreement between the theoretical results and the measurements allows us to quantify for the first time the electronic-state spectroscopy of THFA. The present work also considers the question of the lowest energy conformers of the molecule and its population distribution at room temperature.

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DO - 10.1021/jp501634w

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JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 33

ER -

Electronic States of Tetrahydrofurfuryl Alcohol (THFA) As Studied by VUV Spectroscopy and Ab Initio Calculations

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