The Vacuum Ultraviolet Absorption Spectra of Cyclic Compounds. II. Tetrahydrofuran, Tetrahydropyran, 1,4-Dioxane and Furan<sup>1</sup>

Pickett, Lucy W.; Hoeflich, Nancy J.; Liu, Tien-Chuan

doi:10.1021/ja01154a117

Cited by 113 publications

(42 citation statements)

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“…One of the first studies into the excited electronic-state spectroscopy of gas-phase THF was performed by Pickett et al 38 This investigation employed a vacuum ultraviolet (VUV) photoabsorption spectrometer, and reported two noticeable electronic bands with peaks at 6.378 and 6.899 eV, respectively (see also Ref. 23 and references therein).…”

Section: Spectroscopy Of Thf (C 4 H 8 O)mentioning

confidence: 99%

Excitation of electronic states in tetrahydrofuran by electron impact

Thao

Leung

Fuß

et al. 2011

The Journal of Chemical Physics

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We report on differential and integral cross section measurements for the electron impact excitation of the three lowest lying Rydberg bands of electronic states in tetrahydrofuran. The energy range of the present experiments was 15-50 eV with the angular range of the differential cross section measurements being 15• -90• . The important effects of the long-range target dipole moment and the target dipole polarizability, on the scattering dynamics of this system, are evident from the present results. To the best of our knowledge, there are no other theoretical or experimental data against which we can compare the cross section results from this study.

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Section: Spectroscopy Of Thf (C 4 H 8 O)mentioning

confidence: 99%

Excitation of electronic states in tetrahydrofuran by electron impact

Thao

Leung

Fuß

et al. 2011

The Journal of Chemical Physics

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“…The oscillator strength is computed to be 0.158, which is comparable to the experimental value 0.12. 19 The second valence excited state is 2 1 A 1 Ϫ . Transition to the A 1 Ϫ state is pseudoparity forbidden.…”

Section: B Furanmentioning

confidence: 99%

“…18,19 Flicker et al 24,25 assigned the optically allowed transition at 6.06 eV as the 1 A 1 → 1 B 2 excitation from the study of electron impact spectroscopy. Theory shows that the 1 B 2 ϩ state is the lowest valence state of ionic nature.…”

Section: B Furanmentioning

confidence: 99%

Theoretical study of the excitation spectra of five-membered ring compounds: Cyclopentadiene, furan, and pyrrole

Nakano

Tsuneda

Hashimoto

et al. 1996

The Journal of Chemical Physics

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Multireference perturbation theory with complete active space self-consistent field ͑CASSCF͒ reference functions was applied to the study of the valence and Rydberg excited states in the range of 5-8 eV of five-membered ring compounds, cyclopentadiene, furan, and pyrrole. The spectra of these molecules have been studied extensively for many years but characterization is far from complete. The present approach can describe all kinds of excited states with the same accuracy. The calculated transition energies are in good agreement with corresponding experimental data. We were able to predict the valence and Rydberg excited states with an accuracy of 0.27 eV or better except for the B 2 ϩ of pyrrole. The valence excited states of five-membered ring compounds were interpreted in terms of the covalent minus states and ionic plus states of the alternate symmetry. The unobserved 1A 1 →A 1 Ϫ transition with very weak intensity, which is hidden under the strong 1A 1 →B 2 ϩ transition, is also discussed. Overall, the present theory supports the assignments recently made by Serrano-Andres et al. based on the CASSCF plus second-order perturbation results. However, there remain some discrepancies in the assignment of the spectrum of pyrrole.

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“…The first study of the electronic state spectroscopy of THF was performed by Picket et al [26], who measured the VUV photoabsorption spectrum for the first time. This early work reported two electronic transitions at 51440 cm -1 (6.378 eV) and 55640 cm -1 (6.899 eV).…”

Section: Introductionmentioning

confidence: 99%

Electronic states of neutral and ionized tetrahydrofuran studied by VUV spectroscopy and ab initio calculations

et al. 2008

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The electronic spectroscopy of isolated tetrahydrofuran (THF) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 5.8-10.6 eV with absolute cross section measurements derived. In addition, an electron energy loss spectrum was recorded at 100 eV and 10° over the 5-11.4 eV range. The He(I) photoelectron spectrum was also collected to quantify ionisation energies in the 9-16.1 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 state of the positive ion. The excellent agreement between the theoretical results and the measurements allows us to solve several discrepancies concerning the electronic state spectroscopy of THF. The present work reconsiders the question of the lowest energy conformers of the molecule and its population distribution at room temperature.

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The Vacuum Ultraviolet Absorption Spectra of Cyclic Compounds. II. Tetrahydrofuran, Tetrahydropyran, 1,4-Dioxane and Furan¹

Cited by 113 publications

References 0 publications

Excitation of electronic states in tetrahydrofuran by electron impact

Excitation of electronic states in tetrahydrofuran by electron impact

Theoretical study of the excitation spectra of five-membered ring compounds: Cyclopentadiene, furan, and pyrrole

Electronic states of neutral and ionized tetrahydrofuran studied by VUV spectroscopy and ab initio calculations

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The Vacuum Ultraviolet Absorption Spectra of Cyclic Compounds. II. Tetrahydrofuran, Tetrahydropyran, 1,4-Dioxane and Furan1

Cited by 113 publications

References 0 publications

Excitation of electronic states in tetrahydrofuran by electron impact

Excitation of electronic states in tetrahydrofuran by electron impact

Theoretical study of the excitation spectra of five-membered ring compounds: Cyclopentadiene, furan, and pyrrole

Electronic states of neutral and ionized tetrahydrofuran studied by VUV spectroscopy and ab initio calculations

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The Vacuum Ultraviolet Absorption Spectra of Cyclic Compounds. II. Tetrahydrofuran, Tetrahydropyran, 1,4-Dioxane and Furan¹