Infrared multiple photon dissociation spectroscopy of protonated histidine and 4-phenyl imidazole

Update Item Information
Publication Type pre-print
School or College College of Science
Department Chemistry
Creator Armentrout, Peter B.
Other Author Citir, Murat; Hinton, Christopher S.; Oomens, Jos; Steill, Jeffrey D.
Title Infrared multiple photon dissociation spectroscopy of protonated histidine and 4-phenyl imidazole
Date 2012-01-01
Description The gas-phase structures of protonated histidine (His) and the side-chain model, protonated 4-phenyl imidazole (PhIm), are examined by infrared multiple photon dissociation (IRMPD) action spectroscopy utilizing light generated by the free electron laser FELIX. To identify the structures present in the experimental studies, the measured IRMPD spectra are compared to spectra calculated at a B3LYP/6-311+G(d,p) level of theory. Relative energies of various conformers are provided by single point energy calculations carried out at the B3LYP, B3P86, and MP2(full) levels using the 6-311+G(2d,2p) basis set. On the basis of these experiments and calculations, the IRMPD action spectrum for H+(His) is characterized by a mixture of [Nπ,Nα] and [Nπ,CO] conformers, with the former dominating. These conformers have the protonated nitrogen atom of imidazole adjacent to the side-chain (Nπ) hydrogen bonding to the backbone amino nitrogen (Nα) and to the backbone carbonyl oxygen, respectively. Comparison of the present results to recent IRMPD studies of protonated histamine, the radical His°+ cation, (HisArg),H22+(HisArg), and M+(His), where M+ = Li+, Na+, K+, Rb+, and Cs+, allows evaluation of the vibrational motions associated with the observed bands.
Type Text
Publisher Elsevier
Dissertation Institution University of Utah
Language eng
Bibliographic Citation Citir, M., Hinton, C. S., Oomens, J., Steill, J. D., & Armentrout, P. B. (2012). Infrared multiple photon dissociation spectroscopy of protonated histidine and 4-phenyl imidazole. International Journal of Mass Spectrometry.
Rights Management (c) Elsevier ; Reprinted from Citir, M., Hinton, C. S., Oomens, J., Steill, J. D., & Armentrout, P. B. (2012). Infrared multiple photon dissociation spectroscopy of protonated histidine and 4-phenyl imidazole. International Journal of Mass Spectrometry. http://dx.doi.org/10.1016/j.ijms.2012.06.002.
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Identifier uspace,17642
ARK ark:/87278/s63n2n4d
Setname ir_uspace
ID 708189
Reference URL https://collections.lib.utah.edu/ark:/87278/s63n2n4d
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