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Spectroscopic Probes of Ion-Molecule Interactions in the Gas Phase
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Spectroscopic Probes of Ion-Molecule Interactions in the Gas Phase

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".

Deadline for manuscript submissions: closed (31 December 2021) | Viewed by 6882

Special Issue Editor

Dr. Fabian S. Menges

E-Mail Website
Guest Editor
CBIC, Department of Chemistry, Yale University, 255 Prospect St, New Haven, CT 06511, USA
Interests: mass spectrometry; infrared spectroscopy; reaction chemistry; ionic liquids; ion–molecule interactions; non-covalent complexes; reaction intermediates; conformer structure

Special Issue Information

Dear Colleagues,

The range of applications of molecular spectroscopy is constantly expanding. Systems under study are ever more closely approximating species in solution while under complete control of temperature and composition. These tools allow for the characterization of ion-molecule interactions in complexes and clusters - especially when paired with mass spectrometry - employing techniques such as micro-solvation and solvent exchange, collision induced dissociation, cryogenic tagging, isotopic labeling and multi-photon excitations from one or multiple light sources. These improvements now allow us to address fundamental questions in fields ranging from fundamental physics to biology. And these challenges drive us to continue to develop new methods driven by specific programmatic needs.

This special issue is meant to provide an overview of recent advances in optical spectroscopies in the frequency and time-domain, with an emphasis on the intersection of spectroscopy with mass spectrometry-based techniques. These include applications to a broad variety of fields: organic and inorganic reaction intermediates, ion molecule reactions, ionic salt and ion-solvent clusters, ionic liquids and biological molecules including non-covalent interactions with drug targets. Applications to atmospheric chemistry present another class of challenges to define reaction mechanisms and detect trace gases as well as characterize meso-scale objects like aerosols. Each of these areas must be approached with a unique set of physical and theoretical tools that help to optimize precision and performance.

Dr. Fabian S. Menges
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

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Keywords

  • Mass spectrometry
  • Photon dissociation
  • Ab initio
  • IR and UV/Vis spectroscopy
  • Ion molecule reactions
  • Cryogenic
  • Ion trap
  • Time-dependent kinetics
  • Reaction intermediates

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Published Papers (2 papers)

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Research

22 pages, 2428 KiB  
Article
Neutral Dissociation of Pyridine Evoked by Irradiation of Ionized Atomic and Molecular Hydrogen Beams
by Tomasz J. Wasowicz
Int. J. Mol. Sci. 2022, 23(1), 205; https://doi.org/10.3390/ijms23010205 - 24 Dec 2021
Cited by 2 | Viewed by 3281
Abstract
The interactions of ions with molecules and the determination of their dissociation patterns are challenging endeavors of fundamental importance for theoretical and experimental science. In particular, the investigations on bond-breaking and new bond-forming processes triggered by the ionic impact may shed light on [...] Read more.
The interactions of ions with molecules and the determination of their dissociation patterns are challenging endeavors of fundamental importance for theoretical and experimental science. In particular, the investigations on bond-breaking and new bond-forming processes triggered by the ionic impact may shed light on the stellar wind interaction with interstellar media, ionic beam irradiations of the living cells, ion-track nanotechnology, radiation hardness analysis of materials, and focused ion beam etching, deposition, and lithography. Due to its vital role in the natural environment, the pyridine molecule has become the subject of both basic and applied research in recent years. Therefore, dissociation of the gas phase pyridine (C5H5N) into neutral excited atomic and molecular fragments following protons (H+) and dihydrogen cations (H2+) impact has been investigated experimentally in the 5–1000 eV energy range. The collision-induced emission spectroscopy has been exploited to detect luminescence in the wavelength range from 190 to 520 nm at the different kinetic energies of both cations. High-resolution optical fragmentation spectra reveal emission bands due to the CH(A2Δ→X2Πr; B2Σ+→X2Πr; C2Σ+→X2Πr) and CN(B2Σ+→X2Σ+) transitions as well as atomic H and C lines. Their spectral line shapes and qualitative band intensities are examined in detail. The analysis shows that the H2+ irradiation enhances pyridine ring fragmentation and creates various fragments more pronounced than H+ cations. The plausible collisional processes and fragmentation pathways leading to the identified products are discussed and compared with the latest results obtained in cation-induced fragmentation of pyridine. Full article
(This article belongs to the Special Issue Spectroscopic Probes of Ion-Molecule Interactions in the Gas Phase)
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19 pages, 1702 KiB  
Article
Asymmetric Solvation of the Zinc Dimer Cation Revealed by Infrared Multiple Photon Dissociation Spectroscopy of Zn2+(H2O)n (n = 1–20)
by Ethan M. Cunningham, Thomas Taxer, Jakob Heller, Milan Ončák, Christian van der Linde and Martin K. Beyer
Int. J. Mol. Sci. 2021, 22(11), 6026; https://doi.org/10.3390/ijms22116026 - 2 Jun 2021
Cited by 5 | Viewed by 2782
Abstract
Investigating metal-ion solvation—in particular, the fundamental binding interactions—enhances the understanding of many processes, including hydrogen production via catalysis at metal centers and metal corrosion. Infrared spectra of the hydrated zinc dimer (Zn2+(H2O)n; n = 1–20) were [...] Read more.
Investigating metal-ion solvation—in particular, the fundamental binding interactions—enhances the understanding of many processes, including hydrogen production via catalysis at metal centers and metal corrosion. Infrared spectra of the hydrated zinc dimer (Zn2+(H2O)n; n = 1–20) were measured in the O–H stretching region, using infrared multiple photon dissociation (IRMPD) spectroscopy. These spectra were then compared with those calculated by using density functional theory. For all cluster sizes, calculated structures adopting asymmetric solvation to one Zn atom in the dimer were found to lie lower in energy than structures adopting symmetric solvation to both Zn atoms. Combining experiment and theory, the spectra show that water molecules preferentially bind to one Zn atom, adopting water binding motifs similar to the Zn+(H2O)n complexes studied previously. A lower coordination number of 2 was observed for Zn2+(H2O)3, evident from the highly red-shifted band in the hydrogen bonding region. Photodissociation leading to loss of a neutral Zn atom was observed only for n = 3, attributed to a particularly low calculated Zn binding energy for this cluster size. Full article
(This article belongs to the Special Issue Spectroscopic Probes of Ion-Molecule Interactions in the Gas Phase)
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