International Journal of Mass Spectrometry 297 (2010) iv-ix Contents lists available at ScienceDirect International Journal of Mass Spectrometry journal homepage: www.elsevier.com/locate/ijms Contents Foreword 1 Foreword Evan R. Williams Regular articles 2-8 The hydrated Li*-adenine-thymine complex by IRMPD spectroscopy in the N-H/O-H stretching region Elizabeth A.L. Gillis, Travis D. Fridgen The interaction of lithium ions with the nucleic acid bases which make up the A:T base pair, adenine and thymine, as well as the hydration of the complex by one water molecule has been studied in the gas phase. 9-17 infrared multiple photon dissociation spectroscopy of cationized cysteine: Effects of metal cation size on gas-phase conformation Murat Citir, Elana M.S. Stennett, Jos Oomens, Jeffrey D. Steill, M.T. Rodgers, P.B. Armentrout The gas-phase structures of M*(Cys), where M* = Li*, Na*, K*, Rb*, Cs*, and H*, are examined by infrared multiple photon dissociation (IRMPD) action spectroscopy in conjunction with quantum chemical calculations. Elsevier B.V. doi: 10.1016/S 1387-3806( 10)00390-8 International Journal of Mass Spectrometry 297 (2010) iv-ix Contents lists available at ScienceDirect International Journal of Mass Spectrometry journal homepage: www.elsevier.com/locate/ijms Contents Foreword 1 Foreword Evan R. Williams Regular articles 2-8 The hydrated Li*-adenine-thymine complex by IRMPD spectroscopy in the N-H/O-H stretching region Elizabeth A.L. Gillis, Travis D. Fridgen The interaction of lithium ions with the nucleic acid bases which make up the A:T base pair, adenine and thymine, as well as the hydration of the complex by one water molecule has been studied in the gas phase. 9-17 infrared multiple photon dissociation spectroscopy of cationized cysteine: Effects of metal cation size on gas-phase conformation Murat Citir, Elana M.S. Stennett, Jos Oomens, Jeffrey D. Steill, M.T. Rodgers, P.B. Armentrout The gas-phase structures of M*(Cys), where M* = Li*, Na*, K*, Rb*, Cs*, and H*, are examined by infrared multiple photon dissociation (IRMPD) action spectroscopy in conjunction with quantum chemical calculations. Elsevier B.V. doi: 10.1016/S 1387-3806( 10)00390-8 Contents 18-27 IR spectroscopy of cationized aliphatic amino acids: Stability of charge-solvated structure increases with metal cation size Miriam K. Dray8, P.B. Armentrout, Jos Oomens, Mathias Schafer Stability trend of charge-solvated versus salt-bridge structures in alkali metal cationization is . cs reversed for aliphatic versus functionalized amino acids as shown by IRMPD-spectroscopy and &¢ NN--mmeetthtyyl gaiiyacunnee computational modeling. probne + agnine * tryptophane serme asparagine metmormne 28-35 Combining ion mobility mass spectrometry and infrared multiphoton dissociation spectroscopy to probe the structure of gas-phase vancomycin-Ac,'K°A°A non-covalent complex Jean Christophe Poully, Frédéric Lecomte, Nicolas Nieuwjaer, Bruno Manil, Jean Pierre Schermann, Charles Desfrancois, Gilles Grégoire, Renaud Ballivian, Fabien Chirot, Jér6me Lemoine, Florent Calvo, Rodolphe Antoine, Philippe Dugourd 7 \ ouo n } |a M j 1100 1200 1300 1400 1500 1600 The structure of doubly protonated vancomycin antibiotics with its cell-wall precursor analogue Wavenumb(ecrm ) Ac,'K°A°A has been investigated in the gas phase through a combined laser spectroscopy, ion mobility and theoretical modeling approach. 36-40 UV spectroscopy of entire proteins in the gas phase B. Bellina, |. Compagnon, L. Joly, F. Albrieux, A.R. Allouche, V dhuminatior F. Bertorelle,J ].L emoine, R. Antoine, Ph. Dugourd A , 7, = ae Electron photodetachment yield measurements: an action spectroscopy for large biomolecular ions in the gas phase. vr UV illumination 41-45 Comparison of IRMPD, Ar-tagging and IRLAPS for vibrational spectroscopy of Ag*(CH,OH) Gokhan Altinay, Ricardo B. Metz Three techniques - IRMPD, argon-tagging, and infrared laser-assisted photodissociation spectroscopy (IRLAPS) - are used to measure the vibrational spectra of Ag*(CH,OH) produced under identical conditions. Contents 46-54 Infrared spectra and density functional theory calculations for Mn*- (CH,), (n = 1-6) clusters Viktoras Dryza, EvanJ . Bieske Infrared spectra and accompanying DFT calculations for the Mn(CH,),* (n = 1-6) clusters suggest that they consist of intact methane molecules attached to a Mn* cation core in its ’S (4s'3d°) ground electronic state. 55-62 Infrared spectra and structures of diamantyl and triamantyl carbocations Olivier Pirali, Héctor Alvaro Galué, Jeremy E. Dahl, Robert M.K. CarlsonJ,o s Oomens The gas-phase IR spectra of the diamantyl and triamantyl carbocations are presented and discussed in the context of their astro-chemical relevance. 63-66 Absorption spectrum of isolated tris(2,2'-bipyridine )ruthenium(II) dications in vacuo Maj-Britt Suhr Kirketerp, Steen Brondsted Nielsen The gas-phase absorption spectrum of tris(2,2'-bipyridine)ruthenium(iIl) dications has been measured and is compared to that obtained in solution. 67-75 Vibrational spectra of discrete UO,** halide complexes in the gas phase Gary S. Groenewold, Michael J. van Stipdonk, Jos Oomens, Wibe A. de Jong, Garold L. Gresham, Michael E. Mcllwain Infrared multiple photon dissociation spectroscopy and DFT are used to investigate coordination complexes [UO,(X)(acetone),|* and [UO,X,]~, where X = halide. Contents 76-84 The sodium cation-bound dimer of theophylline: IRMPD spectroscopy of a highly symmetric electrostatically bound species Richard A. Marta, Ronghu Wu, Kris R. Eldridge, Jonathan K. Martens, Terry B. McMahon Infrared multiphoton dissociation spectroscopy and electronic structure calculations have been used to characterize the structure of a symmetric and electrostatically bound sodiated dimer of theophylline. 85-95 Infrared and electronic spectroscopy of p-C,H,Cl, *-L, clusters with L= Ar, N,, H,0, and p-C,H,Cl, Shamik Chakraborty, Alexander Patzer, Anita Lagutschenkov, Judith Langer, Otto Dopfer The geometric and electronic structure of the para-dichlorobenzene cation (pDCB* )a nd its clusters with Ar, N,, H,0, and pDCB were characterized by vibrational and electronic spectroscopy. 96-101 Differentiation of glucose-containing disaccharides by infrared multiple photon dissociation with a tunable CO, laser and Fourier transform ion cyclotron resonance mass spectrometry Sarah E. Stefan, John R. Eyler PRAeebriuacnteainvate n ce Wavelength-dependent fragmentation patterns of lithiated, glucose-containing disaccharides, produced with a tunable CO, laser, can be used to distinguish both linkage position and anomeric configurations of the disaccharides. 102-106 Infrared spectroscopic characterization of the oxidative dehydrogenation of propane by V,0,,* Torsten Wende, Jens Débler, Ling Jiang, Pieterjan Claes, Ewald Janssens, Peter Lievens, Gerard Meijer, Knut R. Asmis, Joachim Sauer The gas phase reaction of V,O,,° with propane is studied by infrared photodissociation spectroscopy combined with density functional calculations. Contents 107-115 Conformations and vibrational spectroscopy of metal-ion/ polylalanine complexes Robert C. Dunbar, Jeffrey D. Steill, Jos Oomens Metal-ion complexes of dialanine and dialanine are reported for alkali and alkaline earth ions. Metal/ligand interaction effects on conformations and normal mode frequencies are determined using IRMPD spectroscopy combined with computation. 116-123 Effects of anions on the zwitterion stability of Glu, His and Arg investigated by IRMPD spectroscopy and theory Jeremy T. O’Brien, James S. Prell, Giel Berden,Jo sO omens, Evan R. Williams The effects of halide ions on the zwitterion stability of Glu, His and Arg were investigated using IRMPD spectroscopy and hybrid density functional theory. IYRieRelMladPt iDv e ~ gy = 1000 1200 1400 1600 1800 Photon Energy (cm:') 124-130 Proton sharing in hydronium-nitrogen clusters probed with infrared spectroscopy B. Bandyopadhyay, T.C. Cheng, M.A. Duncan Hydronium nitrogen cluster ions are studied in the free-OH and hydrogen bonding regions with infrared photodissociation spectroscopy. 131-138 Vibrational signatures of zwitterionic and charge-solvated structures for alkaline earth-tryptophan dimer complexes in the gas indole cs viNH), wOH) phase Warren K. Mino Jr., Jan Szczepanski, W. Lee Pearson, David H. Powell, Robert C. Dunbar, John R. Eyler, Nick C. Polfer Diagnostic vibrations for alkaline earth-tryptophan dimers, M**Trp., confirm mixed CS/ZW (charge solvation/Zwitterion )complexes for Mg and Ca, as opposed to CS/CS for Sr and Ba. 3300 3500 Wavenumber (cm) Contents 139-151 Infrared multiple photon dissociation action spectroscopy of protonated uracil and thiouracils: Effects of thioketo-substitution on gas-phase conformation Y.-w. Nei, T.E. AkinyemiJ,.D . Steill,| .O omens, M.T. Rodgers The gas-phase structures of protonated complexes of uracil and five thiouracils are examined via IRMPD action spectroscopy and theoretical calculations. Present results indicate that protonation stabilizes minor tautomers of these nucleobases. 152-161 Assessment of density functionals for predicting the infrared spectrum of sodiated octa-glycine David Semrouni, Carine Clavaguéra, Jean-Pierre Dognon, Gilles Ohanessian Various density functionals were evaluated to reproduce the structure and the infrared spectrum of the octa-glycine complexed to the sodium ion. 162-169 Hydrogen/deuterium exchange of phenylalanine analogs studied with infrared multiple photon dissociation — Expt N-acetyl-Phe+Na — Expt N-acety!-Phe+Na deut Cesar S. Contreras, Nicolas C. Polfer, Alfred C. Chung, Jos Oomens, John R. Eyler > IRMPD spectra are reported for three phenylalanine analogs following both gas-phase and solution-phase H/D exchange reactions. ® Gas-phase exchange results exclusively in replacement of the carboxylic acid H with D. ® Solution-phase exchange leads to replacement of carboxylic acid, 1000 1200 amide, and amine hydrogens. Wavenumber / cm-1 The Publisher encourage the submission of articles in electronic form thus saving time and avoiding rekeying errors. Please refer to the online version of the Guide for Authors at http://www.elsevier.com/locate/maspec *.” ScienceDirect Full text of this journal is available, on-line from ScienceDirect. Visite www.sciencedirect.com for more information.