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Institute of Organic Chemistry
and Biochemistry of the CAS

Take the step towards a career in organic chemistry and biochemistry...


All publications
Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table
Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table
J. Vı́cha
J. Novotný
S. Komorovsky
M. Straka
M. Kaupp
R. Marek
Chemical Reviews 2020 : Early View (2020).
Chemical shifts present crucial information about an NMR spectrum. They show the influence of the chemical environment on the nuclei being probed. Relativistic effects caused by the presence of an atom of a heavy element in a compound can appreciably, even drastically, alter the NMR shifts of the nearby nuclei. A fundamental understanding of such relativistic effects on NMR shifts is important in many branches of chemical and physical science. This review provides a comprehensive overview of the tools, concepts, and periodic trends pertaining to the shielding effects by a neighboring heavy atom in diamagnetic systems, with particular emphasis on the “spin-orbit heavy-atom effect on the light-atom” NMR shift (SO-HALA effect). The analyses and tools described in this review provide guidelines to help NMR spectroscopists and computational chemists estimate the ranges of the NMR shifts for an unknown compound, identify intermediates in catalytic and other processes, analyze conformational aspects and intermolecular interactions, and predict trends in series of compounds throughout the Periodic Table. The present review provides a current snapshot of this important subfield of NMR spectroscopy and a basis and framework for including future findings in the field.
Identification of Novel Carbonic Anhydrase IX Inhibitors Using High-Throughput Screening of Pooled Compound Libraries by DNA-Linked Inhibitor Antibody Assay (DIANA)
SLAS Discovery 2020 : Early View (2020).
Dimerization of Acetic Acid in the Gas Phase—NMR Experiments and Quantum-Chemical Calculations
Molecules 25 (9): 2150 (2020).
A convenient four-component reaction for the synthesis of dithiocarbamates starting from naphthols in water
M. K. Foumeshi
R. Haghi
P. Beier
A. Z. Halimehjani
Journal of Sulfur Chemistry 2020 : Early View (2020).
Hydrophobic Amino Acids as Universal Elements of Protein-Induced DNA Structure Deformation
International Journal of Molecular Sciences 21 (11): 3986 (2020).

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