Vibrational analysis of the imidazolate ring |
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| Institution: | 1. Helmholtz Institute Ulm (HIU), Helmholtzstr. 11, D-89077 Ulm, Germany;2. Karlsruhe Institute of Technology (KIT), PO Box 3640, D-76021 Karlsruhe, Germany;3. Institute of Surface Chemistry and Catalysis, Ulm University, Albert-Einstein-Allee 47, D-89069 Ulm, Germany;1. School of Science, Changchun University of Science and Technology, Jilin, China;2. School of Chemistry and Environmental Engineering, Changchun University of Science and Technology, Jilin, China;1. Department of Chemical Engineering, The University of Texas at Austin, Austin, TX 78712, USA;2. Center for Computational Materials, Institute for Computational Engineering and Sciences, Departments of Physics and Chemical Engineering, The University of Texas at Austin, Austin, TX 78712, USA |
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| Abstract: | IR and Raman spectra have been investigated for imidazolate and 4-methylimidazolate including five and three deuterated analogs, respectively. Assignment of the observed IR and Raman bands has been made on the basis of isotopic frequency shifts, Raman polarization properties, and normal coordinate calculations. The calculated normal frequencies are in good agreement with experimental ones: the average error below 1600 cm?1 is 4.5 cm?1 for 104 in-plane vibrations and 3.8 cm?1 for 43 out-of-plane vibrations. The calculated vibrational modes are useful in analyzing the Raman bands of histidine residues in proteins. |
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