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Interpretation of the resonance Raman spectra of linear tetrapyrroles based on DFT calculations
Citation key ISI:000083025900011
Author Kneip, C and Hildebrandt, P and Nemeth, K and Mark, F and Schaffner, K
Pages 479-484
Year 1999
ISSN 0009-2614
Address PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Journal Chem. Phys. Lett.
Volume 311
Number 6
Month OCT 8
Publisher ELSEVIER SCIENCE BV
Abstract Raman spectra of linear methine-bridged tetrapyrroles in different conformational and protonation states were calculated on the basis of scaled force fields obtained by density functional theory. Results are reported for protonated phycocyanobilin in the extended ZZZasa configuration, as it is found in C-phycocyanin of cyanobacteria. The calculated spectra are in good agreement with experimental spectra of the protein-bound chromophore in the alpha-subunit of C-phycocyanin and allow a plausible and consistent assignment of most of the observed resonance Raman bands in the region between 1000 and 1700 cm(-1). (C) 1999 Elsevier Science B.V. All rights reserved.
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