13C NMR chemical shift assignments of nitrated benzo[a]pyrenes based on two-dimensional techniques and DFT/GIAO calculations
نویسندگان
چکیده
منابع مشابه
Quantum chemical 13C(alpha) chemical shift calculations for protein NMR structure determination, refinement, and validation.
A recently determined set of 20 NMR-derived conformations of a 48-residue all-alpha-helical protein, (PDB ID code 2JVD), is validated here by comparing the observed (13)C(alpha) chemical shifts with those computed at the density functional level of theory. In addition, a recently introduced physics-based method, aimed at determining protein structures by using NOE-derived distance constraints t...
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ZCCHC9 is a human nuclear protein with sequence homology to yeast Air1p/Air2p proteins which are RNA-binding subunits of the Trf4/Air2/Mtr4 polyadenylation (TRAMP) complex involved in nuclear RNA quality control and degradation in yeast. The ZCCHC9 protein contains four retroviral-type zinc knuckle motifs. Here, we report the NMR spectral assignment of the zinc knuckle region of ZCCHC9. These d...
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Chemically modified graphenes and other graphite-based materials have attracted growing interest for their unique potential as lightweight electronic and structural nanomaterials. It is an important challenge to construct structural models of noncrystalline graphite-based materials on the basis of NMR or other spectroscopic data. To address this challenge, a solid-state NMR (SSNMR)-based struct...
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~Protein Engineering Network of Centres of Excellence, Department of Biochemistry, University of Alberta, Edmonton, AB, Canada T6G 2S2 bDepartment of Molecular Biology, The Scripps Research Institute, 10666 North Torrey Pines Road, La Jolla, CA 92037, US.A. "National Magnetic Resonance Facility at Madison, Department of Biochemistry, University of Wisconsin at Madison, 420 Henry Mall, Madison, ...
متن کامل13C NMR chemical shift of single-wall carbon nanotubes.
We compute the magnetic shielding tensor within the London approximation and estimate the Knight shift of single-wall carbon nanotubes. Our results indicate that high resolution 13C NMR should be able to separate the metallic and insulator character of the nanotubes since a 11 ppm splitting is predicted from the respective resonances. As a model for disorder, bending, and defects in these struc...
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ژورنال
عنوان ژورنال: Results in Chemistry
سال: 2021
ISSN: 2211-7156
DOI: 10.1016/j.rechem.2021.100099