Two-colour operation of a Free-Electron Laser and applications in the mid-infrared

Prazérès, R.; Glotin, F.; Insa, C.; Jaroszynski, D. A.; Ortéga, J.M.

doi:10.1007/s100530050151

Cited by 148 publications

(143 citation statements)

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“…However a peak in this region is found in the recent (multiphoton) IR-PD by Fridgen et al [53] (see Fig. 3.9) measured at the French free electron laser facilty CLIO [54]. VCI multimode calculations (see Fig.…”

Section: Methodsmentioning

confidence: 94%

Gas Phase Vibrational Spectroscopy of Strong Hydrogen Bonds

Asmis

Neumark

Bowman

2006

Hydrogen‐Transfer Reactions

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The hydrogen bond interaction is key to understanding the structure and properties of water, biomolecules, self-assembled nanostructures and molecular crystals. However, much confusion remains about its electronic nature, a combination of van der Waals, electrostatic and covalent contributions, leading to a wide variety of hydrogen bonds with bond strengths ranging from 2 to 40 kcal mol -1 . In particular, our understanding of strong, low-barrier hydrogen bonds and their central role in enzyme catalysis [1], biomolecular recognition [2], proton transfer across biomembranes [3] and proton transport in aqueous media [4] remains incomplete. The central aim of this chapter is to outline some recent advances in the research on strongly hydrogen bonded model systems in the gas phase with emphasis on the work from our research groups.Strong hydrogen bonds (A_H_B) are often classified based on their hydrogen bond energy; a typically cited lower limit is >15 kcal mol -1 [5]. Their most prominent physical properties are large NMR downfield chemical shifts and considerably red-shifted hydrogen stretch frequencies. Moreover, the H-atom transfer barrier, a characteristic feature of weak hydrogen bonds A-H_B, is either absent or very small in these systems (at their minimum energy geometry). Consequently, the H-atom in homoconjugated (A = B) strong hydrogen bonds is equally shared by the two heavy atoms forming two identical strong hydrogen bonds. This symmetry is lost in heteroconjugated (A " B) systems, but the H-atom remains in a more centered position, i.e., the distance between the heavy atoms is smaller than in weaker hydrogen bonded systems. Strong hydrogen bonds can either be lowbarrier, as in (HO_H_OH) -, or single-well, as in (Br_H_I) -, depending on the form of the potential curve along the H-atom exchange coordinate (see Fig. 3.1 and below).Hydrogen bonds are very sensitive to perturbation, due to an intimate interdependence between the heavy atom separation, the H-atom exchange barrier and the position of the light H-atom leading to unusually high proton polarizabilities. Therefore it can prove advantageous to study strong hydrogen bonds in the gas Hydrogen-Transfer Reactions. Edited by

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Section: Methodsmentioning

confidence: 94%

Gas Phase Vibrational Spectroscopy of Strong Hydrogen Bonds

Asmis

Neumark

Bowman

2006

Hydrogen‐Transfer Reactions

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“…[79] Tunable mid-infrared radiation was produced by the FEL at the CLIO. [75] This laser is based on a 16-48 MeV linear electron accelerator. Bunches of electrons were injected into an undulator, a periodic magnetic field, which was placed in the optical cavity.…”

Section: Methodsmentioning

confidence: 99%

“…With this respect, the use of free electron lasers (FEL) provides an intense and wide-tunable mid-IR beam. [74,75] Various tandem mass spectrometers have been exploited for IRMPD spectroscopy experiments either at free electron laser for infrared experiments (FELIX) or at the Centre Laser Infrarouge d'Orsay (CLIO), and several molecular ions produced by electrospray have been studied recently. [76][77][78][79][80][81] An IR beam generated by these FELs can be tuned in the mid-infrared range, thus allowing for the characterization of the "molecular fingerprints" in the 600-2000 cm À1 energy range.…”

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confidence: 99%

Infrared Spectra of Protonated Uracil, Thymine and Cytosine

et al. 2007

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The gas-phase structures of protonated uracil, thymine, and cytosine are probed by using mid-infrared multiple-photon dissociation (IRMPD) spectroscopy performed at the Free Electron Laser facility of the Centre Laser Infrarouge d'Orsay (CLIO), France. Experimental infrared (IR) spectra are recorded for ions that were generated by electrospray ionization, isolated, and then irradiated in a quadrupole ion trap; the results are compared to the calculated infrared absorption spectra of the different low-lying isomers (computed at the B3LYP/6-31++G(d,p) level). For each protonated base, the global energy minimum corresponds to an enolic tautomer, whose infrared absorption spectrum matched very well with the experimental IRMPD spectrum, with the exception of a very weak IRMPD signal observed at about 1800 cm(-1) in the case of the three protonated bases. This signal is likely to be the signature of the second-energy-lying oxo tautomer. We thus conclude that within our experimental conditions, two tautomeric ions are formed which coexist in the quadrupole ion trap.

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“…Infrared spectroscopy was carried out using the free electron laser (FEL) at CLIO [38] coupled to the ion trap instrument [39]. Following mass-selection, the isolated [YGGFL + H] + precursor ions were subjected to CID (MS/ MS experiment) to form a 4 .…”

Section: Introductionmentioning

confidence: 99%

Rearrangement Pathways of the a₄ Ion of Protonated YGGFL Characterized by IR Spectroscopy and Modeling

Paizs

Bythell

Maı̂tre

2012

J. Am. Soc. Mass Spectrom.

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The structure of the a 4 ion from protonated YGGFL was studied in a quadrupole ion trap mass spectrometer by 'action' infrared spectroscopy in the 1000-2000 cm -1 ('fingerprint') range using the CLIO Free Electron Laser. The potential energy surface (PES) of this ion was characterized by detailed molecular dynamics scans and density functional theory calculations exploring a large number of isomers and protonation sites. IR and theory indicate the a 4 ion population is primarily populated by the rearranged, linear structure proposed recently (Bythell et al., J. Am. Chem. Soc. 2010, 132, 14766). This structure contains an imine group at the N-terminus and an amide group -CO-NH 2 at the C-terminus. Our data also indicate that the originally proposed N-terminally protonated linear structure and macrocyclic structures (Polfer et al., J. Am. Chem. Soc. 2007, 129, 5887) are also present as minor populations. The clear differences between the present and previous IR spectra are discussed in detail. This mixture of gas-phase structures is also in agreement with the ion mobility spectrum published by Clemmer and co-workers recently (J. Phys. Chem. A 2008Chem. A , 112, 1286. Additionally, the calculated cross-sections for the rearranged structures indicate these correspond to the most abundant (and previously unassigned) feature in Clemmer's work.

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Two-colour operation of a Free-Electron Laser and applications in the mid-infrared

Cited by 148 publications

References 0 publications

Gas Phase Vibrational Spectroscopy of Strong Hydrogen Bonds

Gas Phase Vibrational Spectroscopy of Strong Hydrogen Bonds

Infrared Spectra of Protonated Uracil, Thymine and Cytosine

Rearrangement Pathways of the a₄ Ion of Protonated YGGFL Characterized by IR Spectroscopy and Modeling

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Two-colour operation of a Free-Electron Laser and applications in the mid-infrared

Cited by 148 publications

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Gas Phase Vibrational Spectroscopy of Strong Hydrogen Bonds

Gas Phase Vibrational Spectroscopy of Strong Hydrogen Bonds

Infrared Spectra of Protonated Uracil, Thymine and Cytosine

Rearrangement Pathways of the a4 Ion of Protonated YGGFL Characterized by IR Spectroscopy and Modeling

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Rearrangement Pathways of the a₄ Ion of Protonated YGGFL Characterized by IR Spectroscopy and Modeling