Ionization energy and active cation vibrations of  trans -2-fluorostyrene

Wu, Pei Ying; Tzeng, Sheng Yuan; Hsu, Ya Chu; Tzeng, Wen Bih

doi:10.1016/j.jms.2016.01.006

Cited by 10 publications

(5 citation statements)

References 24 publications

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“…Thus, simple FC overlap approximations based on harmonic vibration are not adequate for estimating the intensities of some vibronic bands. The simulated vibronic spectra of anisole, phenetole, trans -2-fluorostyrene, and p -chloroanisole have been reported in previous studies. ,,, …”

Section: Resultsmentioning

confidence: 61%

“…The simulated vibronic spectra of anisole, phenetole, trans-2-fluorostyrene, and p-chloroanisole have been reported in previous studies. 32,33,35,36 The 1C-R2PI experiments revealed that the vibronic transitions of 2,4-difluoroanisole may involve ring-substituent and intramolecular through-space substituent−substituent interactions of the two F atoms and the OCH 3 group as well as ring deformation vibrations. Table 1 lists the observed vibronic bands of 2,4-difluoroanisole (Figure 1a).…”

Section: Resultsmentioning

confidence: 99%

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Two-Color Resonant Two-Photon Mass-Analyzed Threshold Ionization of 2,4-Difluoroanisole and the Additivity Relation of Ionization Energy

2020

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We used the two-color resonant two-photon ionization and mass-analyzed threshold ionization spectroscopic techniques to record the vibronic, photoionization efficiency, and cation spectra of 2,4-difluoroanisole. The cation spectra were obtained through ionization via seven intermediate vibronic states, which involved out-of-plane ring−F, in-plane ring−F, and ring− OCH 3 bending vibrations as well as in-plane ring deformation vibrations. The band origin of the S 1 ← S 0 electronic transition of 2,4-difluoroanisole appeared at 35 556 ± 2 cm −1 , and the adiabatic ionization energy was determined to be 67 568 ± 5 cm −1 . The experimental data provided information on the active vibrations of aforementioned compound in the electronically excited state S 1 and ground cationic state D 0 . A comparison of the experimental data obtained for 2,4-difluoroanisole in this study with the data obtained for other fluorine-substituted benzenes in previous studies indicated that the nature, location, and number of substituents influence electronic transition energy, ionization energy, and molecular vibration. In addition, a simple additivity relation might exist for predicting the ionization energy of multiply substituted benzene derivatives.

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Section: Resultsmentioning

confidence: 61%

Section: Resultsmentioning

confidence: 99%

Two-Color Resonant Two-Photon Mass-Analyzed Threshold Ionization of 2,4-Difluoroanisole and the Additivity Relation of Ionization Energy

2020

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“…significant FC factor and all other observed vibrations gain intensity from that vibration. [59][60][61][62] Hence, the high intensity of, for example, the vibration 18b 1 in the MATI spectrum via 6b 1 (this work: 6a 1 ) of anisole has to be a result of either a simultaneous excitation or a mixed vibration in the S 1 state.…”

Section: Discussionmentioning

confidence: 93%

Detailed analysis of the vibronic structure of phenetole in its first excited state and ionic ground state

Helle

Hintelmann

Grotemeyer

2019

Eur J Mass Spectrom (Chichester)

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The vibronic structure of the first electronically excited state S 1 and ionic ground state D 0 of phenetole has been investigated by means of resonance enhanced multi photon ionization (REMPI) and mass analyzed threshold ionization (MATI) spectroscopy. The vibronic levels were assigned with the aid of quantum chemical calculations at the (TD)DFT level of theory and a multidimensional Franck-Condon approach. The S 1 excitation energy of phenetole has been determined to be 36370 AE 4 cm À1 (4.5093 AE 0.0005 eV). The adiabatic ionization energy was determined to be 65665 AE 7 cm À1 (8.1415 AE 0.0008 eV). The vibronic structure has been analyzed whereby the in-plane bending vibration bend shows high activity in the first excited state but is more pronounced in the ionic ground state. Moreover, a strong Duschinsky rotation effect can be observed for several D 0 S 1 transitions that causes violations of the Áv ¼ 0 propensity rule.

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“…The vibronic spectrum of trans-2fluorostyrene was successfully simulated using B3PW91 calculations with the 6-311++G(d,p) basis set previously. 54 3.2. Measured and Simulated Cation Spectra of 1MN.…”

Section: Resultsmentioning

confidence: 99%

“…Although the computed spectrum does not match the measured spectrum, this comparison may be used by theoreticians to improve the computational details. The vibronic spectrum of trans -2-fluorostyrene was successfully simulated using B3PW91 calculations with the 6-311++G(d,p) basis set previously …”

Section: Resultsmentioning

confidence: 99%

Cation Vibrations of 1-Methylnaphthalene and 2-Methylnaphthalene through Mass-Analyzed Threshold Ionization Spectroscopy

2019

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Vibrationally resolved cation spectra of 1-methylnaphthalene (1MN) and 2-methylnaphthalene (2MN) were obtained using the two-color resonant two-photon mass-analyzed threshold ionization (MATI) spectroscopy. MATI spectra were obtained through ionization via several intermediate vibronic levels. Due to hindrance effect, no spectral features related to methyl torsion were observed in the MATI spectra of 1MN. By contrast, most of the in-plane ring deformation vibrations of the 2MN cation were found to couple with methyl torsion because of its small internal rotational barrier. These experimental findings were well supported by our theoretical calculations.

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Ionization energy and active cation vibrations of trans -2-fluorostyrene

Cited by 10 publications

References 24 publications

Two-Color Resonant Two-Photon Mass-Analyzed Threshold Ionization of 2,4-Difluoroanisole and the Additivity Relation of Ionization Energy

Two-Color Resonant Two-Photon Mass-Analyzed Threshold Ionization of 2,4-Difluoroanisole and the Additivity Relation of Ionization Energy

Detailed analysis of the vibronic structure of phenetole in its first excited state and ionic ground state

Cation Vibrations of 1-Methylnaphthalene and 2-Methylnaphthalene through Mass-Analyzed Threshold Ionization Spectroscopy

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