Ab initio Calculations of NMR Chemical Shifts in Biomolecular Systems

Page: 90

J. Czernek and V. Sklenar

Laboratory of Structure and Dynamics of Biomolecules, Faculty of Science, Masaryk University, Brno


A survey of the theory of ab initio calculations of chemical shifts of 1H, 13C, 15N and 19F in NMR spectra and its most important applications in the study of biologically relevant molecules are given. The review is focused on theoretical investigation of constitutional, geometric, and hydration-interaction effects on the chemical shift.


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