Electronic Spectra of the Protonated Indole Chromophore in the Gas Phase

Alata, Ivan; Bert, Johan; Broquier, Michel; Dedonder, Claude; Féraud, Géraldine; Grégoire, Gilles; Soorkia, Satchin; Marceca, Ernesto; Jouvet, Christophe

doi:10.1021/jp402298y

Cited by 69 publications

(94 citation statements)

References 48 publications

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“…The low lying active vibrational modes 28 Figure 6. Comparison among the photofragmentation spectra of protonated quinoline (QH + ), isoquinoline (iQH + ) and naphthalene (NphH + ) in the vicinity of the S 1 S 0 band origin.…”

Section: Discussionmentioning

confidence: 99%

“…Supplementary do not differ much in energy from those of its structural isomer. In-plane iQH + vibrational modes [28][29][30][31][32][33] are again active in S 1 , the same three modes, exp = 588 cm 1 ( 30 , symmetrical ring deformation), exp = 486 cm 1 ( 31 , symmetrical breathing) and exp = 467 cm 1 ( 32 , 14 nonsymmetrical breathing) prevailing. The modes [30][31][32] …”

Section: Calculationsmentioning

confidence: 91%

“…The other tautomers with protonation on a carbon atom are at least 12100 cm 1 (1.5 eV) higher in energy according to our calculations. It is worth to remark that high-energy tautomers cannot usually be ignored since they have been occasionally evidenced 28,33 despite the low temperatures achieved in the trap. In the present case, Cprotonated tautomers were not taken into account based on the results of double resonance experiments (see Supporting Information), which show that only a single species (Nprotonated tautomer) is responsible for the observed spectra.…”

Section: Calculationsmentioning

confidence: 99%

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Photodissociation Electronic Spectra of Cold Protonated Quinoline and Isoquinoline in the Gas Phase

et al. 2017

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Abstract:Photofragmentation electronic spectra of isolated single-isomeric N-protonated quinoline (quinolinium) and isoquinoline (isoquinolinium) ions have been measured at a temperature of 40 K using a mass-selective, 10 cm 1 spectral resolution, photodissociation spectrometer.Additionally, ab-initio adiabatic transition energies calculated using the RI-ADC(2) method have been employed to assist in the assignment of the spectra. Three electronic transitions having * character were clearly evidenced for both protonated ions within the UV and deep-UV spectral ranges. The corresponding spectra at room temperature were previously reported by Hansen et al., 24 together with TD-DFT calculations and a careful analysis of the possible fragmentation mechanisms. This information will be complemented in the present study by appending better resolved spectra, characteristic of cold ions, in which well-defined vibrational progressions associated to the S 1 S 0 and S 3 S 0 transitions exhibit clear 00 bands at h 00 = 27868 and 42230 cm 1 , for protonated quinoline, and at h 00 = 28043 and 41988 cm 1 , for protonated isoquinoline. Active vibrations in the spectra were assigned with the help of calculated normal modes, looking very similar to those of the structurally related protonated naphthalene. Finally, we have observed that the bandwidths associated with the deep-UV S 3 S 0 transition denote a lifetime for the S 3 excited state in the subpicosecond time scale, in contrast with that of S 1 .

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Section: Discussionmentioning

confidence: 99%

Section: Calculationsmentioning

confidence: 91%

Section: Calculationsmentioning

confidence: 99%

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Photodissociation Electronic Spectra of Cold Protonated Quinoline and Isoquinoline in the Gas Phase

et al. 2017

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“…Clear vibronically resolved two-photon photofragmentation spectra of the protonated indole cation were recently reported by Jouvet and coworkers. 49 Fig. 2b presents the low energy band PD mass spectrum acquired also at = 340 nm for the isoquinolineH + isomer.…”

Section: Computationalmentioning

confidence: 99%

Ultraviolet photodissociation action spectroscopy of gas-phase protonated quinoline and isoquinoline cations

Hansen

Blanksby

Trevitt

2015

Phys. Chem. Chem. Phys.

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. (2015). Ultraviolet photodissociation action spectroscopy of gas-phase protonated quinoline and isoquinoline cations. Physical Chemistry Chemical Physics, 17 (39), 25882-25890. Ultraviolet photodissociation action spectroscopy of gas-phase protonated quinoline and isoquinoline cations AbstractThe gas-phase photodissociation action spectroscopy of protonated quinoline and isoquinoline cations (quinolineH+ and isoquinolineH+) is investigated at ambient temperature. Both isomers exhibit vibronic detail and wavelength-dependent photoproduct partitioning across two broad bands in the ultraviolet. Photodissociation action spectra are reported spanning 370-285 nm and 250-220 nm and analysed with the aid of electronic structure calculations: TD-DFT (CAM-B3LYP/aug-cc-pVDZ) is used for spectra simulations and CBS-QB3 for dissociation enthalpies. It is shown that the action spectra are afforded predominantly by two-photon excitation. The first band is attributed to both the S1 ← S0 and S2 ← S0 electronic transitions in quinolineH+, with a S1 ← S0 electronic origin assigned at 27 900 cm−1. For isoquinolineH+ the S1 ← S0 transition is observed with an assigned electronic origin at 27 500 cm−1. A separate higher energy band is observed for both species, corresponding to the S3 ← S0 transition, with origins assigned at 42 100 cm−1 and 42 500 cm−1 for quinolineH+ and isoquinolineH+, respectively. FranckCondon absorption simulations provide an explanation for some vibrational structure observed in both bands allowing several normal mode assignments. The nature of the electronic transitions is discussed and it is shown that the excited states active in the reported spectra should be of ππ* character with some degree of charge transfer from the homocycle to the heterocycle. AbstractThe gas-phase photodissociation action spectroscopy of protonated quinoline and isoquinoline cations (quinolineH + and isoquinolineH + ) is investigated at ambient temperature. Both isomers exhibit vibronic detail and wavelength-dependent photoproduct partitioning across two broad bands in the ultraviolet.Photodissociation action spectra are reported spanning 370 -285 nm and 250 -220 nm and analysed with the aid of electronic structure calculations: TD-DFT (CAM-B3LYP/aug-cc-pVDZ) is used for spectra simulations and CBS-QB3 for dissociation enthalpies. It is shown that the action spectra are a↵orded predominantly by two-photon excitation. The first band is attributed to both the S 1 S 0 and S 2 S 0 electronic transitions in quinolineH + , with a S 1 S 0 electronic origin assigned at 27 900 cm 1 . For isoquinolineH + the S 1 S 0 transition is observed with an assigned electronic origin at 27 500 cm 1 .A separate higher energy band is observed for both species, corresponding to the S 3 S 0 transition, with origins assigned at 42 100 cm 1 and 42 500 cm 1 for quinolineH + and isoquinolineH + , respectively.Franck-Condon absorption simulations provide an explanation for some vibrational structure observed in both bands allowing several normal mode assig...

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“…[46][47][48][49][50] Recent high-resolution experiments showed that rotational temperatures can reach down to 20-35 K (see Section VII C), while the trap is operated at 4.4 K. The biggest advantage of the 3D Paul trap is its ease of operation and its suitability for extracting ions for subsequent time-of-flight mass analyses. A number of cryogenic Paul traps have been built recently to conduct spectroscopy on cold ions, [71][72][73][74] in particular, Johnson and co-workers have developed it into a powerful cryogenic ion spectroscopy technique via H 2 tagging. [28][29][30] The current ESI Paul trap system at Brown University has been significantly improved over the first design.…”

Section: B the Cryogenic Paul Trapmentioning

confidence: 99%

A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors

Bauer

Jäger

Jordan

et al. 2015

The Journal of Chemical Physics

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We have developed a multi-agent quantum Monte Carlo model to describe the spatial dynamics of multiple majority charge carriers during conduction of electric current in the channel of organic field-effect transistors. The charge carriers are treated by a neglect of diatomic differential overlap Hamiltonian using a lattice of hydrogen-like basis functions. The local ionization energy and local electron affinity defined previously map the bulk structure of the transistor channel to external potentials for the simulations of electron- and hole-conduction, respectively. The model is designed without a specific charge-transport mechanism like hopping- or band-transport in mind and does not arbitrarily localize charge. An electrode model allows dynamic injection and depletion of charge carriers according to source-drain voltage. The field-effect is modeled by using the source-gate voltage in a Metropolis-like acceptance criterion. Although the current cannot be calculated because the simulations have no time axis, using the number of Monte Carlo moves as pseudo-time gives results that resemble experimental I/V curves.

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Electronic Spectra of the Protonated Indole Chromophore in the Gas Phase

Cited by 69 publications

References 48 publications

Photodissociation Electronic Spectra of Cold Protonated Quinoline and Isoquinoline in the Gas Phase

Photodissociation Electronic Spectra of Cold Protonated Quinoline and Isoquinoline in the Gas Phase

Ultraviolet photodissociation action spectroscopy of gas-phase protonated quinoline and isoquinoline cations

A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors

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