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          Institute: MPI für bioanorganische Chemie     Collection: MPI für bioanorganische Chemie     Display Documents

ID: 734276.0, MPI für bioanorganische Chemie / MPI für bioanorganische Chemie
Crystal Effects on Mesobilirubin: A Combined NMR Spectroscopic and Density Functional Theory Study
Authors:Song, Chen; Matysik, Jörg; Mark, Franz
Date of Publication (YYYY-MM-DD):2017
Title of Journal:Photochemistry and Photobiology
Journal Abbrev.:Photochem.Photobiol.
Issue / Number:3
Start Page:834
End Page:843
Review Status:Internal review
Audience:Experts Only
Abstract / Description:We report solid-state NMR investigations of crystal effects in powdered mesobilirubin-IX, an open-chain tetrapyrrole that is structurally related to bilirubin-IX but hydrogenated at the 3- and 18-vinyl groups. C-13 and N-15 cross-polarization magic-angle spinning (CP/MAS) NMR experiments were performed on the compound at natural abundance. To facilitate the spectral analysis, density functional calculations were carried out at the B3LYP/6-311G(d,p) level of theory, using an enneameric cluster to simulate the solid. The H-1, C-13 and N-15 chemical shift data calculated for the enneamer are in a good agreement with those observed in the experimental spectra, and the relative order of the calculated resonances was thus used to confirm the tentative assignments obtained mainly from the heteronuclear correlation spectra. The observed signal splittings of a small subset of the C-13 resonances in the peripheral regions of the two terminal rings provide evidence for microcrystalline heterogeneity of the powdered compound.
Comment of the Author/Creator:Date: 2017, MAY-JUN 2017
External Publication Status:published
Document Type:Article
Version Comment:Automatic journal name synchronization
Communicated by:N. N.
Affiliations:MPI für bioanorganische Chemie
Identifiers:ISI:000401262000021 [ID No:1]
ISSN:0031-8655 [ID No:2]
DOI:10.1111/php.12734 [ID No:3]
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