Normal coordinate analysis of bilirubin vibrational spectra: Effects of intramolecular hydrogen bonding |
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| Institution: | 1. Department of Chemistry, Pennsylvania State University, University Park, PA, USA;2. Department of Materials Science and Engineering, Pennsylvania State University, University Park, PA, USA;3. Department of Pharmacology, Pennsylvania State University College of Medicine, Hershey, PA, USA;4. Department of Biomedical Engineering/Bioengineering, Pennsylvania State University, University Park, PA, USA;5. Department of Biochemistry and Molecular Biology, Pennsylvania State University College of Medicine, Hershey, PA, USA;6. Department of Neural and Behavioral Sciences and the Microscopy Imaging Facility, Pennsylvania State University College of Medicine, Hershey, PA, USA;7. Department of Pharmacology, University of Virginia, Charlottesville, VA, USA;8. Biomedical Engineering, University of Florida, Gainesville, FL, USA;9. Department of Pathology and Gittlen Cancer Institute, Pennsylvania State University College of Medicine, Hershey, PA, USA;10. Department of Medicine, Georgetown University, Washington, DC, USA;1. Institute for Work and Health (IST), University of Lausanne, CH-1066 Epalinges, Lausanne, Switzerland;2. Design and Pharmacokinetics of Nanoparticles, CIBBIM-Nanomedicine, Vall d''Hebron Institute of Research (VHIR), Barcelona, Spain; Institut Català de Nanosciència i Nanotecnologia (ICN2), CERCA-CSIC-UAB, Bellaterra, Spain; Institut Català de Recerca i Estudis Avançats, (ICREA), 08010 Barcelona, Spain;3. SCOEH: Swiss Centre for Occupational and Environmental Health, CH-8404 Winterthur, Switzerland |
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| Abstract: | Normal coordinate analyses are presented for half-bilirubin molecules. Calculations for the AB pyrromethenone include intramolecular hydrogen bonds, while those for the CD chromophore exclude intramolecular hydrogen bonds. Valence force-field parameters have been optimized to correlate closely with the IR and Raman spectra of the target molecules. The results of the calculations are compared with the spectra of bilirubin IXa and various model compounds in the solid state and solution. |
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