Themed collection Advances in ion spectroscopy - from astrophysics to biology

33 items
Front/Back Matter

List of participants

Front/Back Matter

Poster titles

Paper

Concluding remarks for advances in ion spectroscopy Faraday Discussion

Because the Introductory Lecture of this Faraday Discussion emphasized the recent history and exciting developments in the fields of experimental methods and applications of gaseous ion spectroscopy, these Concluding Remarks are, by design, directed somewhat more toward the roles played by theory.

Graphical abstract: Concluding remarks for advances in ion spectroscopy Faraday Discussion
From the themed collection: The Spiers Memorial Award
Paper

The FELion cryogenic ion trap beam line at the FELIX free-electron laser laboratory: infrared signatures of primary alcohol cations

The FELion beamline – a cryogenic 22-pole trap for vibrational spectroscopy of molecular ions at the FELIX Laboratory.

Graphical abstract: The FELion cryogenic ion trap beam line at the FELIX free-electron laser laboratory: infrared signatures of primary alcohol cations
Paper

Introductory lecture: advances in ion spectroscopy: from astrophysics to biology

This introduction provides a historical context for the development of ion spectroscopy over the past half century by following the evolution of experimental methods to the present state-of-the-art.

Graphical abstract: Introductory lecture: advances in ion spectroscopy: from astrophysics to biology
From the themed collection: The Spiers Memorial Award
Paper

Photoelectron-photofragment coincidence studies of I3 using an electrospray ionization source and a linear accelerator

New insights into the dissociative photodetachment and the charge-symmetric three-body photodissociation of I3 are provided by photoelectron-photofragment coincidence spectroscopy.

Graphical abstract: Photoelectron-photofragment coincidence studies of I3− using an electrospray ionization source and a linear accelerator
Paper

Probing solvation and reactivity in ionized polycyclic aromatic hydrocarbon–water clusters with photoionization mass spectrometry and electronic structure calculations

Synchrotron based mass spectrometry coupled with theoretical calculations provides insight into polycyclic aromatic hydrocarbon water interactions.

Graphical abstract: Probing solvation and reactivity in ionized polycyclic aromatic hydrocarbon–water clusters with photoionization mass spectrometry and electronic structure calculations
Paper

Hydration motifs of ammonium bisulfate clusters of relevance to atmospheric new particle formation

We have analyzed the binding motifs of water bound to a prototypical cluster containing three ammonium cations and two bisulfate anions using mass-selective vibrational spectroscopy and quantum chemical calculations.

Graphical abstract: Hydration motifs of ammonium bisulfate clusters of relevance to atmospheric new particle formation
Paper

Towards state selective recombination of H3+ under astrophysically relevant conditions

We present studies on the thermalisation of H3+ ions in a cold He/Ar/H2 plasma at temperatures 30–70 K.

Graphical abstract: Towards state selective recombination of H3+ under astrophysically relevant conditions
Paper

Photodetachment and photoreactions of substituted naphthalene anions in a tandem ion mobility spectrometer

Tandem IMS-laser-IMS is used to probe the intrinsic electronic absorptions of deprotonated substituted naphthalene anions.

Graphical abstract: Photodetachment and photoreactions of substituted naphthalene anions in a tandem ion mobility spectrometer
Paper

Conformational assignment of gas phase peptides and their H-bonded complexes using far-IR/THz: IR-UV ion dip experiment, DFT-MD spectroscopy, and graph theory for mode assignment

Graph theory based vibrational modes as new entities for vibrational THz spectroscopy.

Graphical abstract: Conformational assignment of gas phase peptides and their H-bonded complexes using far-IR/THz: IR-UV ion dip experiment, DFT-MD spectroscopy, and graph theory for mode assignment
Open Access Paper

Interactions of aggregating peptides probed by IR-UV action spectroscopy

The interplay between intramolecular and formed inter-sheet hydrogen bonds and the effect of dispersion interactions on the formation of peptide dimers is studied using IR-UV action spectroscopy.

Graphical abstract: Interactions of aggregating peptides probed by IR-UV action spectroscopy
Open Access Paper

Effect of alkali ions on optical properties of flavins: vibronic spectra of cryogenic M+lumiflavin complexes (M = Li–Cs)

Cryogenic ion spectroscopy of metal–lumiflavin (M+LF) complexes at the level of vibrational resolution illustrates the large impact of alkali ions on the optical properties of this prototypical flavin molecule.

Graphical abstract: Effect of alkali ions on optical properties of flavins: vibronic spectra of cryogenic M+lumiflavin complexes (M = Li–Cs)
Open Access Paper

Combining ultra-high resolution ion mobility spectrometry with cryogenic IR spectroscopy for the study of biomolecular ions

We explore the capability of SLIM-based IMS for isomer selectivity in combination with cryogenic, messenger-tagging IR spectroscopy.

Graphical abstract: Combining ultra-high resolution ion mobility spectrometry with cryogenic IR spectroscopy for the study of biomolecular ions
Paper

Spectroscopy of temporary anion states: Renner–Teller coupling and electronic autodetachment in copper difluoride anion

Internal level structures of temporary anion states (resonances) are probed using action spectroscopy obtained from photoelectron imaging of CuF2.

Graphical abstract: Spectroscopy of temporary anion states: Renner–Teller coupling and electronic autodetachment in copper difluoride anion
Open Access Paper

Spectroscopy of corannulene cations in helium nanodroplets

We have measured the electronic spectra of corannulene cations decorated with He.

Graphical abstract: Spectroscopy of corannulene cations in helium nanodroplets
Paper

Electronic spectroscopy of isolated DNA polyanions

We address whether action spectroscopy could be used to investigate structural changes in gas-phase biomolecule (e.g. nucleic acid) ions, owing to changes in the environments of their chromophores, while taking advantage of the additional spectrometric separation of complex mixtures.

Graphical abstract: Electronic spectroscopy of isolated DNA polyanions
Paper

Selecting and identifying gas-phase protonation isomers of nicotineH+ using combined laser, ion mobility and mass spectrometry techniques

Protonation isomers of gas-phase nicotineH+ are separated and assigned using a combination of FAIMS and UV photodissociation action spectroscopy.

Graphical abstract: Selecting and identifying gas-phase protonation isomers of nicotineH+ using combined laser, ion mobility and mass spectrometry techniques
Paper

Ion reactions in atmospherically-relevant clusters: mechanisms, dynamics and spectroscopic signatures

Exploring models of reactions of N2O4 with ions in water in order to provide molecular-level understanding of these processes.

Graphical abstract: Ion reactions in atmospherically-relevant clusters: mechanisms, dynamics and spectroscopic signatures
Open Access Paper

Electronic spectra of ions of astrochemical interest: from fast overview spectra to high resolution

Combining He-tagging in a cryotrap with a supercontinuum laser is an efficient way of identifying candidates for DIBs carriers.

Graphical abstract: Electronic spectra of ions of astrochemical interest: from fast overview spectra to high resolution
Paper

State-selective coherent motional excitation as a new approach for the manipulation, spectroscopy and state-to-state chemistry of single molecular ions

We present theoretical and experimental progress towards a new approach for the precision spectroscopy, coherent manipulation and state-to-state chemistry of single isolated molecular ions in the gas phase.

Graphical abstract: State-selective coherent motional excitation as a new approach for the manipulation, spectroscopy and state-to-state chemistry of single molecular ions
Paper

Investigation of the position of the radical in z3-ions resulting from electron transfer dissociation using infrared ion spectroscopy

The molecular structures of six open-shell z3-ions resulting from electron transfer dissociation mass spectrometry (ETD MS) were investigated using infrared ion spectroscopy in combination with density functional theory and molecular mechanics/molecular dynamics calculations.

Graphical abstract: Investigation of the position of the radical in z3-ions resulting from electron transfer dissociation using infrared ion spectroscopy
Open Access Paper

Electronic spectroscopy and nanocalorimetry of hydrated magnesium ions [Mg(H2O)n]+, n = 20–70: spontaneous formation of a hydrated electron?

The absorption spectra and photochemistry of [Mg(H2O)n]+, n = 20–70, resemble those of the hydrated electron (H2O)n.

Graphical abstract: Electronic spectroscopy and nanocalorimetry of hydrated magnesium ions [Mg(H2O)n]+, n = 20–70: spontaneous formation of a hydrated electron?
Paper

Probing the selectivity of Li+ and Na+ cations on noradrenaline at the molecular level

Noradrenaline favors an extended conformation when coordinating to Li+ when compared to Na+, which may explain the tranquilizing effect of Li+.

Graphical abstract: Probing the selectivity of Li+ and Na+ cations on noradrenaline at the molecular level
Paper

Model potential study of non-valence correlation-bound anions of (C60)n clusters: the role of electric field-induced charge transfer

Orbitals associated with the non-valence correlation-bound anions of the C60 dimer and linear trimer from calculations allowing charge transfer.

Graphical abstract: Model potential study of non-valence correlation-bound anions of (C60)n clusters: the role of electric field-induced charge transfer
Paper

Photoelectron spectra of Al2O2 and Al3O3via slow electron velocity-map imaging

High-resolution photoelectron spectroscopy of cryogenically-cooled aluminum oxide anions shows new subtleties in the vibronic structure of Al2O2−/0 and Al3O3−/0.

Graphical abstract: Photoelectron spectra of Al2O2− and Al3O3−via slow electron velocity-map imaging
Paper

EOM-CC guide to Fock-space travel: the C2 edition

Electronic structure calculations for C2, C2, and C22− using the CC/EOM-CC family of methods. Results illustrate that EOM-CCSD provides an attractive alternative to MR approaches.

Graphical abstract: EOM-CC guide to Fock-space travel: the C2 edition
Paper

Electrospray ionization photoelectron spectroscopy of cryogenic [EDTA·M(II)]2− complexes (M = Ca, V–Zn): electronic structures and intrinsic redox properties

A systematic photoelectron spectroscopy and theoretical study of divalent transition metal EDTA complexes illustrating the intrinsic correlations of redox properties in the gas and solution phases.

Graphical abstract: Electrospray ionization photoelectron spectroscopy of cryogenic [EDTA·M(ii)]2− complexes (M = Ca, V–Zn): electronic structures and intrinsic redox properties
Open Access Paper

Storage time dependent photodissociation action spectroscopy of polycyclic aromatic hydrocarbon cations in the cryogenic electrostatic storage ring DESIREE

The intrinsic absorption profile and radiative cooling rate of coronene cations are reported.

Graphical abstract: Storage time dependent photodissociation action spectroscopy of polycyclic aromatic hydrocarbon cations in the cryogenic electrostatic storage ring DESIREE
Discussion

Going large(r): general discussion

Discussion

Exotic systems: general discussion

Discussion

Pushing resolution in frequency and time: general discussion

Discussion

Controlling internal degrees: general discussion

33 items

About this collection

We are delighted to share with you a selection of the papers which will be presented at our Faraday Discussion on Advances in ion spectroscopy - from astrophysics to biology taking place in York, UK in April 2019. More information about the event may be found here: http://rsc.li/ionspectroscopy-fd2019. Additional articles will be added to the collection as they are published. The final versions of all the articles presented and a record of the live discussions will be published after the event.

Gaseous ion spectroscopy generally couples mass spectrometry with high-resolution laser spectroscopy to studying the intrinsic chemical and physical properties of isolated ions. The isolation of the molecular ion of interest from its native environment is important to decouple the influence of the surroundings from the intrinsic properties. The effect of the environment can then be incrementally re-introduced through studies of sequentially solvated clusters, which allow the interaction with solvent molecules with the ion to be studied on the molecular level. With the potential to impact a wide range of chemical, physical and biological problems, the field has experienced rapid diversification in the past decade with the application of different ion sources, cryogenic ion traps, and new light sources such that this potential impact is rapidly being realised. The rapid development of experimental techniques has required a concomitant development of theory, which is now being used to model ever larger systems both in terms of structure and dynamics. This Faraday Discussion will bring together experimentalists and theoreticians working on ion spectroscopy in a broad sense to discuss the latest innovations and applications mapping the current status and future challenges of this field.

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