Structures, energetics, and dynamics of gas phase ions studied by FTICR and HPMS

Wu, Ronghu; McMahon, T. B.

doi:10.1002/mas.20223

Cited by 39 publications

(32 citation statements)

References 215 publications

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“…By making further assumptions concerning the [ML + ] * formation rate, k f (=Langevin capture cross section) and by modelling the transition state and its dissociation rate k b (Rice-Ramsperger-Kassel-Marcus (RRKM) theory or phasespace theory), an expression can be derived that may, in turn, be used to fit the kinetic data of ML + formation with the M + -L binding energy as the sole free-fit parameter (for more details, see Wu & McMahon 2009).…”

Section: (D) Indirect Structural-determination Methods (I) Radiative mentioning

confidence: 99%

Determining the size-dependent structure of ligand-free gold-cluster ions

Schooss

Weis

Hampe

et al. 2010

Phil. Trans. R. Soc. A.

112

108

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Ligand-free metal clusters can be prepared over a wide size range, but only in comparatively small amounts. Determining their size-dependent properties has therefore required the development of experimental methods that allow characterization of sample sizes comprising only a few thousand mass-selected particles under well-defined collisionfree conditions. In this review, we describe the application of these methods to the geometric structural determination of Au + n and Au − n with n = 3-20. Geometries were assigned by comparing experimental data, primarily from ion-mobility spectrometry and trapped ion electron diffraction, to structural models from quantum chemical calculations.

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Section: (D) Indirect Structural-determination Methods (I) Radiative mentioning

confidence: 99%

Determining the size-dependent structure of ligand-free gold-cluster ions

Schooss

Weis

Hampe

et al. 2010

Phil. Trans. R. Soc. A.

112

108

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“…There is a constant series of papers that use computational chemistry to investigate gas-phase reactions or ionization processes in regard to thermochemistry and kinetics [362]. In some cases, this approach can lead to a better understanding of fragmentation pathways.…”

Section: Mass Spectral Interpretationmentioning

confidence: 99%

Advances in structure elucidation of small molecules using mass spectrometry

2010

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The structural elucidation of small molecules using mass spectrometry plays an important role in modern life sciences and bioanalytical approaches. This review covers different soft and hard ionization techniques and figures of merit for modern mass spectrometers, such as mass resolving power, mass accuracy, isotopic abundance accuracy, accurate mass multiple-stage MS(n) capability, as well as hybrid mass spectrometric and orthogonal chromatographic approaches. The latter part discusses mass spectral data handling strategies, which includes background and noise subtraction, adduct formation and detection, charge state determination, accurate mass measurements, elemental composition determinations, and complex data-dependent setups with ion maps and ion trees. The importance of mass spectral library search algorithms for tandem mass spectra and multiple-stage MS(n) mass spectra as well as mass spectral tree libraries that combine multiple-stage mass spectra are outlined. The successive chapter discusses mass spectral fragmentation pathways, biotransformation reactions and drug metabolism studies, the mass spectral simulation and generation of in silico mass spectra, expert systems for mass spectral interpretation, and the use of computational chemistry to explain gas-phase phenomena. A single chapter discusses data handling for hyphenated approaches including mass spectral deconvolution for clean mass spectra, cheminformatics approaches and structure retention relationships, and retention index predictions for gas and liquid chromatography. The last section reviews the current state of electronic data sharing of mass spectra and discusses the importance of software development for the advancement of structure elucidation of small molecules.Electronic supplementary materialThe online version of this article (doi:10.1007/s12566-010-0015-9) contains supplementary material, which is available to authorized users.

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“…Naturally occurring amino acids are well known to exist as zwitterions in the solid state and aqueous solution within a wide range of pH values, whereas in the gas phase the isolated amino acids are exclusively in the canonical form. However, interactions with other molecules or ions can play a key role in stabilizing the zwitterionic form of amino acids, as demonstrated by many previous studies [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17].…”

Section: Introductionmentioning

confidence: 96%

Experimental and Theoretical Investigation of the Proton-Bound Dimer of Lysine

Marta

Martens

et al. 2011

J. Am. Soc. Mass Spectrom.

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The structure of the proton-bound lysine dimer has been investigated by infrared multiple photon dissociation (IRMPD) spectroscopy and electronic structure calculations. The structures of different possible isomers of the proton-bound lysine dimer have been optimized at the B3LYP/ 6-31+G(d) level of theory and IR spectra calculated using the same computational method. Based on relative Gibbs free energies (298 K) calculated at the MP2/aug-cc-pVTZ//B3LYP/6-31 +G(d) level of theory, LL-CS01, and followed closely (1.1 kJ mol -1 ) by LL-CS02 are the most stable non-zwitterionic isomers. At the MP2/aug-cc-pVTZ//6-31+G(d) and MP2/aug-cc-pVTZ//6-31+(d,p) levels of theory, isomer LL-CS02 is favored by 3.0 and 2.3 kJ mol -1 , respectively. The relative Gibbs free energies calculated by the aforementioned levels of theory for LL-CS01 and LL-CS02 are very close and strongly suggest that diagnostic vibrational signatures found in the IRMPD spectrum of the proton-bound dimer of lysine can be attributed to the existence of both isomers. LL-ZW01 is the most stable zwitterionic isomer, in which the zwitterionic structure of the neutral lysine is well stabilized by the protonated lysine moiety via a very strong intermolecular hydrogen bond. At the MP2/aug-cc-pVTZ//B3LYP/6-31+G(d), MP2/aug-cc-pVTZ//6-31+G(d) and MP2/aug-cc-pVTZ//6-31+G(d,p) levels of theory, the most stable zwitterionic isomer (LL-ZW01) is less favored than LL-CS01 by 7.3, 4.1 and 2.3 kJ mol -1 , respectively. The experimental IRMPD spectrum also confirms that the proton-bound dimer of lysine largely exists as charge-solvated isomers. Investigation of zwitterionic and charge-solvated species of amino acids in the gas phase will aid in a further understanding of structure, property, and function of biological molecules.

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Structures, energetics, and dynamics of gas phase ions studied by FTICR and HPMS

Cited by 39 publications

References 215 publications

Determining the size-dependent structure of ligand-free gold-cluster ions

Determining the size-dependent structure of ligand-free gold-cluster ions

Advances in structure elucidation of small molecules using mass spectrometry

Experimental and Theoretical Investigation of the Proton-Bound Dimer of Lysine

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