Fragment and cluster ions from gaseous and condensed pyridine produced under electron impact

Ribeiro, Fabio de A.; Rudek, Benedikt; Cerqueira, Henrique B. A.; Oliveira, Ricardo R.; Rocha, Alexandre B.; Rocco, Maria Luiza M.; Wolff, W.

doi:10.1039/c8cp04335c

Cited by 6 publications

(3 citation statements)

References 45 publications

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“…Significant differences are observed between the condensed and the gas-phase results, indicating that different fragmentation processes and/or post-dissociation interactions occur in each phase. 40,57 Most of the cationic species formed in the gas-phase are observed in the condensed-phase but with differences in their associated relative intensities. The parent cation is found to be the most intense in the gas-phase, while in the condensed-phase, it is the lightest fragment cation, H + .…”

Section: Differences Between Gas-and Condensed-phasementioning

confidence: 99%

Electron stimulated desorption from condensed benzene

Álvarez,

Bass,

Lozano

et al. 2024

Phys. Chem. Chem. Phys.

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Section: Differences Between Gas-and Condensed-phasementioning

confidence: 99%

Electron stimulated desorption from condensed benzene

Álvarez,

Bass,

Lozano

et al. 2024

Phys. Chem. Chem. Phys.

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“…In this way, new processed molecules, ions, and molecular clusters can be formed, resulting in a complex chemical environment. Several spectroscopic studies have been done in order to understand the dynamics of excited states, ionization, and dissociation of acetonitrile. − In addition, some experimental studies simulate the astrophysical environments aiming at investigating possible fragmentation and formation routes of more complex species. − …”

Section: Introductionmentioning

confidence: 99%

Structure, Stability, and Spectroscopic Properties of Small Acetonitrile Cation Clusters

et al. 2020

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Ionization and fragmentation pathways induced by ionizing agents are key to understanding the formation of complex molecules in astrophysical environments. Acetonitrile (CH 3 CN), the simplest organic nitrile, is an important molecule present in the interstellar medium. In this work, DFT and MP2 calculations were performed in order to obtain the low energy structures of the most relevant cations formed from electron-stimulated ion desorption of CH 3 CN ices. Selected reaction pathways and spectroscopic properties were also calculated. Our results indicate that the most stable acetonitrile cation structure is CH 2 CNH + and that hydrogenation can occur successively without isomerization steps until its complete saturation. Moreover, the stability of distinct cluster families formed from the interaction of acetonitrile with small fragments, such as CH n + , C 2 H n + , and CH n CNH + , is discussed in terms of their respective binding energies. Some of these molecular clusters are stabilized by hydrogen bonds, leading to species whose infrared features are characterized by a strong redshift of the N− H stretching mode. Finally, the rotational spectra of CH 3 CN and protonated acetonitrile, CH 3 CNH + , were simulated using distinct computational protocols based on DFT, MP2, and CCSD(T) considering centrifugal distortion, vibrational−rotational coupling, and vibrational anharmonicity corrections. By adopting an empirical scaling procedure for calculating spectroscopic parameters, we were able to estimate the rotational frequencies of CH 3 CNH + with an expected average error below 1 MHz for J values up to 10.

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“…The reactivity of the gaseous phase with positive ions was studied by Wasowicz and Pranszke in the range 5–2000 eV using collision-induced luminescence spectroscopy. The stability of pyridine, also in the gas phase, when interacting with electrons with energy between 0 and 15 eV was studied by Ryszka et al The experimental total electron scattering cross-section from pyridine was obtained for incident electron energies between 10 and 1000 eV by Dubuis et al Ribeiro et al studied ionic fragments and clusters formed during high energy electron impact of 2 keV on gaseous and condensed phase pyridine. The intermolecular interaction of pyridine in the liquid phase and in the aqueous solution was studied by Nagasaka et al using soft X-ray absorption spectroscopy at K -edges.…”

Section: Introductionmentioning

confidence: 99%

Photoabsorption and Photoionization Cross Sections of Pyridine in the Vacuum-Ultraviolet Energy Range

et al. 2019

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We have performed an experimental investigation into the interaction of vacuum-ultraviolet synchrotron radiation with pyridine molecules in the gas phase. Specifically, a double-ion chamber spectrometer was used to measure the absolute photoabsorption cross sections and the photoionization quantum yields from the ionization threshold to 21.5 eV. Moreover, photoionization and neutral-decay cross sections in absolute scale were derived from these data. In addition, the fragmentation pattern was investigated as a function of the photon energy by using a time-of-flight mass spectrometer and the photoelectron-photoion coincidence technique. Thus, the absolute partial ionization cross sections for each ionic fragment were obtained. Comparisons are made with experimental data available in the literature.

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Fragment and cluster ions from gaseous and condensed pyridine produced under electron impact

Cited by 6 publications

References 45 publications

Electron stimulated desorption from condensed benzene

Electron stimulated desorption from condensed benzene

Structure, Stability, and Spectroscopic Properties of Small Acetonitrile Cation Clusters

Photoabsorption and Photoionization Cross Sections of Pyridine in the Vacuum-Ultraviolet Energy Range

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