He(Iα) and He(IIα) photoelectron spectra of fluorinated chloro- and bromo-benzenes

Mohraz, Manijeh; Maier, John P.; Heilbronner, E.; Bieri, Gerhard; Shiley, R.H.

doi:10.1016/0368-2048(80)80063-6

Cited by 19 publications

(12 citation statements)

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“…This value is in good accordance the previously by photoelectron spectroscopy determined value of 9.37 AE 0.02 eV. 25 In accordance with the Dv ¼ 0 propensity rule, the MATI spectrum obtained via the electronic origin is dominated by the 0 0 -band. Furthermore the spectrum is characterized by strong activity of the two total symmetric modes 9a 1 and 6a 1 .…”

Section: Resultssupporting

confidence: 92%

Mass-analyzed-threshold-ionization (MATI) spectroscopy of 1,2,3-substituted halogenated benzenes via different intermediate vibrational states in the S₁ state

et al. 2015

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For the first time, two color resonant mass analyzed threshold ionization (MATI) spectroscopy has been applied in order to investigate the ionic properties of 1,3-dichloro-2-fluoro-benzene (1,3,2-DCFB) and 1,3-difluoro-2-chloro-benzene (1,3,2-DFCB) radical cations in their electronic ground state. The ionic ground state of the different samples has been investigated via different S 1 intermediate states and compared to 1,2,3-trichlorobenzene measured in previous work. Additionally quantum chemical calculations at DFT (density functional theory) and TDDFT (time-dependent density functional theory) level of theory have been performed to support experimental findings. From the MATI spectra the adiabatic ionization energies of 1,3-dichloro-2-fluorobenzene and 1,3-fluoro-2-chlorobenzene could be determined to be 75.242 AE 6 cm À1 and 75.627 AE 6 cm À1 , respectively. Several vibrational modes of both compounds have been assigned by comparison of the experimental and theoretical results.

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Section: Resultssupporting

confidence: 92%

Mass-analyzed-threshold-ionization (MATI) spectroscopy of 1,2,3-substituted halogenated benzenes via different intermediate vibrational states in the S₁ state

et al. 2015

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“…Finally, we note that the adiabatic ionization energy (AIE) of pClFB has been determined by a number of workers, with three employing conventional photoelectron spectroscopy (PES). 21,22,23 None of the spectra in these studies showed clear vibrational structure for the ܺ ෨ 2 B1 state, nor was there any such in an emission study of the cation. 24 The most precise value for the AIE appears to be that of Lias and Ausloos 25 who employed mass spectrometric charge transfer equilibrium measurements to establish the heats of formation and consequently AIEs of a wide set of organic compounds, with a value for pClFB of 9.011±0.008 eV being reported.…”

Section: Introductionmentioning

confidence: 78%

Vibrations of the p-chlorofluorobenzene cation

Kemp

Whalley

Tuttle

et al. 2018

Phys. Chem. Chem. Phys.

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The vibrations of the ground state cation (X[combining tilde]2B1) of para-chlorofluorobenzene (pClFB) have been investigated using zero-electron-kinetic-energy (ZEKE) spectroscopy. ZEKE spectra were recorded using different vibrational levels of the S1 state as intermediate levels, for which assignments were put forward in an earlier paper [W. D. Tuttle, A. M. Gardner, and T. G. Wright, Chem. Phys. Lett., 2017, 684, 339]. These different intermediate levels dramatically modify the Franck-Condon factors for the ionization step. The adiabatic ionization energy (AIE) for pClFB was measured as 72 919 ± 5 cm-1, and analysis of the vibrational structure in the ZEKE spectra allowed further interrogation of the assignments of the REMPI spectrum. Assignment of the vibrational structure has been achieved by comparison with corresponding spectra of related molecules, via quantum chemical calculations, and via shifts in bands between the spectra of the 35Cl and 37Cl isotopologues. In this way it was possible to assign twenty out of the thirty vibrational modes of the ground state pClFB+ cation. Additionally, evidence for Fermi resonances between some vibrational levels was found in the S1 state, but no large-scale intramolecular vibrational redistribution (IVR) was seen in the spectra here. Finally, we discuss trends in AIE shifts for benzenes with one or two halogen atoms or methyl substituents.

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“…9. The ionization potentials that correspond to the two highest occupied orbitals are 9.37 eV and 9.80 eV, meaning that the energy difference between the HOMO and the HOMO-1 is 0.43 eV [47].…”

Section: Chlorofluorobenzenementioning

confidence: 99%

Influence of molecular symmetry on strong-field ionization: Studies on ethylene, benzene, fluorobenzene, and chlorofluorobenzene

et al. 2005

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Using the molecular strong-field approximation we consider the effects of molecular symmetry on the ionization of molecules by a strong, linearly polarized laser pulse. Electron angular distributions and total ionization yields are calculated as a function of the relative orientation between the molecule and the laser polarization. Our studies focus on ethylene (C2H4), benzene (C6H6), fluorobenzene (C6H5F), and ortho chlorofluorobenzene (1,2 C6H4ClF), the molecules representing four different point groups. The results are compared with experiments, when available, and with the molecular tunneling theory appropriately extended to non-linear polyatomic molecules. Our investigations show that the orientational dependence of ionization yields is primarily determined by the nodal surface structure of the molecular orbitals.

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He(Iα) and He(IIα) photoelectron spectra of fluorinated chloro- and bromo-benzenes

Cited by 19 publications

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Mass-analyzed-threshold-ionization (MATI) spectroscopy of 1,2,3-substituted halogenated benzenes via different intermediate vibrational states in the S₁ state

Mass-analyzed-threshold-ionization (MATI) spectroscopy of 1,2,3-substituted halogenated benzenes via different intermediate vibrational states in the S₁ state

Vibrations of the p-chlorofluorobenzene cation

Influence of molecular symmetry on strong-field ionization: Studies on ethylene, benzene, fluorobenzene, and chlorofluorobenzene

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He(Iα) and He(IIα) photoelectron spectra of fluorinated chloro- and bromo-benzenes

Cited by 19 publications

References 0 publications

Mass-analyzed-threshold-ionization (MATI) spectroscopy of 1,2,3-substituted halogenated benzenes via different intermediate vibrational states in the S1 state

Mass-analyzed-threshold-ionization (MATI) spectroscopy of 1,2,3-substituted halogenated benzenes via different intermediate vibrational states in the S1 state

Vibrations of the p-chlorofluorobenzene cation

Influence of molecular symmetry on strong-field ionization: Studies on ethylene, benzene, fluorobenzene, and chlorofluorobenzene

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Mass-analyzed-threshold-ionization (MATI) spectroscopy of 1,2,3-substituted halogenated benzenes via different intermediate vibrational states in the S₁ state

Mass-analyzed-threshold-ionization (MATI) spectroscopy of 1,2,3-substituted halogenated benzenes via different intermediate vibrational states in the S₁ state