Resonance-enhanced multiphoton ionization (REMPI) spectroscopy of p–chlorofluorobenzene

Tuttle, William D.; Gardner, Adrian M.; Wright, Timothy G.

doi:10.1016/j.cplett.2017.07.008

Cited by 12 publications

(21 citation statements)

References 21 publications

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“…Although not as stark, there are also issues with the calculation of the other out-of-plane modes (a2 and b1 symmetry) in the S1 state, and we discussed these in Ref. 15, where the wavenumbers of all but one of the out-of-plane modes of the S1 state were established experimentally. On the other hand, the calculated values of the in-plane modes (a1 and b2 symmetry) were generally reliable.…”

Section: Calculational Detailsmentioning

confidence: 99%

“…These issues do not affect the calculated vibrational wavenumbers of the D0 + state, and hence we expect the wavenumbers of bands in the ZEKE spectrum to be predicted well by the calculated values, and this will allow testing of the previous S1 state vibrational assignments. 15 We present calculated vibrational wavenumbers for p 35 ClFB in Table 1 for both the S1 and D0 + states; in addition, we present the calculated 35 Cl/ 37 Cl isotopic shift for each vibration.…”

Section: Calculational Detailsmentioning

confidence: 99%

“…As noted in our earlier work, 15 there appear to be only a few studies on the spectroscopy of pClFB, with the available S0 vibrational wavenumbers having been discussed in Ref. 14 (see also, Refs.…”

Section: Introductionmentioning

confidence: 98%

“…Very recently, we reported the REMPI spectrum of para-chlorofluorobenzene (pClFB) 15 where we made assignments based on expected activity and quantum chemical calculation of the harmonic vibrational wavenumbers, together with shifts for the p 35 ClFB and p 37 ClFB isotopologues. We have now completed a study of the corresponding cation, employing zeroelectron-kinetic-energy (ZEKE) (photoelectron) spectroscopy, which we have recorded via different intermediate S1 vibrational levels.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Calculational Detailsmentioning

confidence: 99%

Section: Calculational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Vibrations of the p-chlorofluorobenzene cation

Kemp

Whalley

Tuttle

et al. 2018

Phys. Chem. Chem. Phys.

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“…Typically, it was reported that the dissociation of ortho-, meta-, and para-chlorofluorobenzene and their van der Waals clusters in supersonic jets were studied via the combination of REMPI and time of flight (TOF) mass spectrometry by Numata et al [20]. Tuttle et al investigated the S 1 ←S 0 electronic transition of p-ClFPh via REMPI spectroscopy [21]. The adiabatic ionization potential (AIP) of p-ClFPh was 9.011±0.008 eV, which was reported through the equilibrium measurement method in 1978 [22].…”

Section: Introductionmentioning

confidence: 99%

Experimental and theoretical study on p-chlorofluorobenzene in the S, S1 and D states

Fan

Cui

Qin

et al. 2020

Chinese Journal of Chemical Physics

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The geometric structures and vibration frequencies of para-chlorofluorobenzene (p-ClFPh) in the first excited state of neutral and ground state of cation were investigated by resonanceenhanced multiphoton ionization and slow electron velocity-map imaging. The infrared spectrum of S 0 state and absorption spectrum for S 1 ←S 0 transition in p-ClFPh were also recorded. Based on the one-color resonant two-photon ionization spectrum and two-color resonant two-photon ionization spectrum, we obtained the adiabatic excited-state energy of p-ClFPh as 36302±4 cm −1. In the two-color resonant two-photon ionization slow electron velocity-map imagin spectra, the accurate adiabatic ionization potential of p-ClFPh was extrapolated as 72937±8 cm −1 via threshold ionization measurement. In addition, Franck-Condon simulation was performed to help us confidently ascertain the main vibrational modes in the S 1 and D 0 states. Furthermore, the mixing of vibrational modes between S 0 &S 1 and S 1 &D 0 has been analyzed.

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