Photophysics of indole upon X-ray absorption

Kierspel, Thomas; Bomme, Cédric; Fraia, Michele Di; Wiese, Joss; Anielski, Denis; Bari, Sadia; Boll, Rebecca; Erk, Benjamin; Kienitz, Jens S.; Müller, Nele L. M.; Rolles, Daniel; Viefhaus, Jens; Trippel, Sebastian; Küpper, Jochen

doi:10.1039/c8cp00936h

Cited by 9 publications

(9 citation statements)

References 66 publications

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“…Recently, the valence band and core-level spectra of gaseous indole, 2,3-dihydro-7-azaindole, and 3-formylindole were measured by X-ray photoemission spectroscopy and interpreted by quantum-chemistry calculations . An inner-shell photoionization study of indole in the gas phase was published by Kierspel and co-authors, and detailed information about its photoionization and photofragmentation spectra upon single-photon inner-shell ionization was reported. To the best of our knowledge, complete electronic structure data recorded by X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy techniques exist only for gaseous 3-methylindole. , …”

Section: Introductionmentioning

confidence: 99%

Carbon and Nitrogen K-Edge NEXAFS Spectra of Indole, 2,3-Dihydro-7-azaindole, and 3-Formylindole

et al. 2021

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The near-edge X-ray absorption fine structure (NEXAFS) spectra of indole, 2,3-dihydro-7-azaindole, and 3-formylindole in the gas phase have been measured at the carbon and nitrogen K-edges. The spectral features have been interpreted based on density functional theory (DFT) calculations within the transition potential (TP) scheme, which is accurate enough for a general description of the measured C 1s NEXAFS spectra as well as for the assignment of the most relevant features. For the nitrogen K-edge, the agreement between experimental data and theoretical spectra calculated with TP-DFT was not quite satisfactory. This discrepancy was mainly attributed to the many-body effects associated with the excitation of the core electron, which are better described using the time-dependent density functional theory (TDDFT) with the range-separated hybrid functional CAM-B3LYP. An assignment of the measured N 1s NEXAFS spectral features has been proposed together with a complete description of the observed resonances. Intense transitions from core levels to unoccupied antibonding π* states as well as several transitions with mixed-valence/Rydberg or pure Rydberg character have been observed in the C and N K-edge spectra of all investigated indoles.

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Section: Introductionmentioning

confidence: 99%

Carbon and Nitrogen K-Edge NEXAFS Spectra of Indole, 2,3-Dihydro-7-azaindole, and 3-Formylindole

et al. 2021

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“…In addition, electrons and ions were measured in coincidence in a velocity-map-imaging mode to extract 2D and 3D velocity vectors of the charged particles. It was found that the fragmentation channels depend on the ionized electronic states, i.e., the potential energy surfaces, whereas the observed velocities of the fragments are not strongly dependent on these chemical details . However, it appears that up to now experimental evidence concerning the full valence and core electronic structure for derivatives of indole under isolated conditions is still limited.…”

Section: Introductionmentioning

confidence: 99%

“…An inner-shell photoionization study of a gas-phase indole was published by Kierspel and co-authors. 37 Detailed photoionization and photofragmentation spectra of indole upon single-photon inner-shell ionization at a photon energy of 420 eV were recorded. This photon energy was chosen so that indole could be locally ionized at its nitrogen or carbon atoms.…”

Section: ■ Introductionmentioning

confidence: 99%

“…It was found that the fragmentation channels depend on the ionized electronic states, i.e., the potential energy surfaces, whereas the observed velocities of the fragments are not strongly dependent on these chemical details. 37 However, it appears that up to now experimental evidence concerning the full valence and core electronic structure for derivatives of indole under isolated conditions is still limited. To the best of our knowledge, complete electronic structure investigations obtained by soft Xray photoemission and near edge X-ray absorption finestructure (NEXAFS) spectroscopy only exist for gaseous 3methylindole.…”

Section: ■ Introductionmentioning

confidence: 99%

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Experimental and Theoretical Photoemission Study of Indole and Its Derivatives in the Gas Phase

et al. 2020

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The valence and core-level photoelectron spectra of gaseous indole, 2,3-dihydro-7-azaindole, and 3-formylindole have been investigated using VUV and soft X-ray radiation supported by both an ab initio electron propagator and density functional theory calculations. Three methods were used to calculate the outer valence band photoemission spectra: outer valence Green function, partial third order, and renormalized partial third order. While all gave an acceptable description of the valence spectra, the last method yielded very accurate agreement, especially for indole and 3-formylindole. The carbon, nitrogen, and oxygen 1s core-level spectra of these heterocycles were measured and assigned. The double ionization appearance potential for indole has been determined to be 21.8 ± 0.2 eV by C 1s and N 1s Auger photoelectron spectroscopy. Theoretical analysis identifies the doubly ionized states as a band consisting of two overlapping singlet states and one triplet state with dominant configurations corresponding to holes in the two uppermost molecular orbitals. One of the singlet states and the triplet state can be described as consisting largely of a single configuration, but other doubly ionized states are heavily mixed by configuration interactions. This work provides full assignment of the relative binding energies of the core level features and an analysis of the electronic structure of substituted indoles in comparison with the parent indole.

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“…Whilst originally developed to simplify data-retrieval in ion and electron imaging experiments within the Controlled Molecule Imaging group [11,12], we envision that the library will help scientific and industrial use of Timepix3 and allow for more novel applications of the hardware. While we describe a slice of the capabilities provided by the library in this introductory article, this is not comprehensive.…”

Section: Pymepix Librarymentioning

confidence: 99%

`PymePix`: a python library for SPIDR readout of Timepix3

et al. 2019

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A: PymePix is a new Python 3 library that provides control and acquisition for the Timepix3-SPIDR hardware. The rich set of data-structures and intuitive routines reduces time and coding effort to quickly configure, acquire, and visualize data from Timepix3. The highly extensible high-performance data-pipeline allows for alteration of the Timepix3 datastream into a form that is convinient for the user. This library is intended to be easily inserted into a standard scientific software stack as well as to allow for more direct interaction of Timepix3 with interactive flavors of Python. Included with the library are two example programs using PymePix: pymepix-acq is a command line control and acquisition program that can capture UDP packets and decode them into pixels and triggers. The second is pymepixviewer, an online control and data-acquisition program for general use, but with features geared toward mass-spectroscopy and ion imaging.

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Photophysics of indole upon X-ray absorption

Cited by 9 publications

References 66 publications

Carbon and Nitrogen K-Edge NEXAFS Spectra of Indole, 2,3-Dihydro-7-azaindole, and 3-Formylindole

Carbon and Nitrogen K-Edge NEXAFS Spectra of Indole, 2,3-Dihydro-7-azaindole, and 3-Formylindole

Experimental and Theoretical Photoemission Study of Indole and Its Derivatives in the Gas Phase

`PymePix`: a python library for SPIDR readout of Timepix3

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Photophysics of indole upon X-ray absorption

Cited by 9 publications

References 66 publications

Carbon and Nitrogen K-Edge NEXAFS Spectra of Indole, 2,3-Dihydro-7-azaindole, and 3-Formylindole

Carbon and Nitrogen K-Edge NEXAFS Spectra of Indole, 2,3-Dihydro-7-azaindole, and 3-Formylindole

Experimental and Theoretical Photoemission Study of Indole and Its Derivatives in the Gas Phase

PymePix: a python library for SPIDR readout of Timepix3

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Product

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`PymePix`: a python library for SPIDR readout of Timepix3