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Query: faculty: "FNWI" and publication year: "2012"

AuthorsM. Citir, C. S. Hinton, J. Oomens, J.D. Steill, P.B. Armentrout
TitleInfrared multiple photon dissociation spectroscopy of cationized histidine: effects of metal cation size on gas-phase conformation
JournalThe Journal of Physical Chemistry. A
FacultyFaculty of Science
Institute/dept.FNWI: Van 't Hoff Institute for Molecular Sciences (HIMS)
AbstractThe gas phase structures of cationized histidine (His), including complexes with Li+, Na+, K+, Rb+, and Cs+, are examined by infrared multiple photon dissociation (IRMPD) action spectroscopy utilizing light generated by a free electron laser, in conjunction with quantum chemical calculations. To identify the structures present in the experimental studies, measured IRMPD spectra are compared to spectra calculated at B3LYP/6-311+G(d,p) (Li+, Na+, and K+ complexes) and B3LYP/HW*/6-311+G(d,p) (Rb+ and Cs+ complexes) levels of theory, where HW* indicates that the Hay–Wadt effective core potential with additional polarization functions was used on the metals. Single point energy calculations were 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 only conformation that reproduces the IRMPD action spectra for the complexes of the smaller alkali metal cations, Li+(His) and Na+(His), is a charge-solvated, tridentate structure where the metal cation binds to the backbone carbonyl oxygen, backbone amino nitrogen, and nitrogen atom of the imidazole side chain, [CO,Nα,N1], in agreement with the predicted ground states of these complexes. Spectra of the larger alkali metal cation complexes, K+(His), Rb+(His), and Cs+(His), have very similar spectral features that are considerably more complex than the IRMPD spectra of Li+(His) and Na+(His). For these complexes, the bidentate [CO,N1] conformer in which the metal cation binds to the backbone carbonyl oxygen and nitrogen atom of the imidazole side chain is a dominant contributor, although features associated with the tridentate [CO,Nα,N1] conformer remain, and those for the [COOH] conformer are also clearly present. Theoretical results for Rb+(His) and Cs+(His) indicate that both [CO,N1] and [COOH] conformers are low-energy structures, with different levels of theory predicting different ground conformers.
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