Computational 1 H NMR: Part 1. Theoretical background

Leonid B Krivdin

doi:10.1002/mrc.4873

Computational ¹ H NMR: Part 1. Theoretical background

Magn Reson Chem. 2019 Nov;57(11):897-914. doi: 10.1002/mrc.4873. Epub 2019 Jun 27.

Author

Leonid B Krivdin^{1

2}

Affiliations

¹ A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Irkutsk, Russia.
² Angarsk State Technical University, Angarsk, Russia.

PMID: 30963636
DOI: 10.1002/mrc.4873

Abstract

This is the first one of the three closely interrelated reviews to be published in Magnetic Resonance in Chemistry dealing with accordingly theoretical background, chemical applications, and biochemical studies of and by means of computational ¹ H NMR. Presented in the first part of the review is a general outline of the modern theoretical methods and accuracy factors of computational ¹ H NMR involving locally dense basis set schemes, solvent effects, vibrational corrections, and relativistic effects performed at the density functional theory and/or nonempirical levels. This review is dedicated to Prof. Stephan Sauer in view of his invaluable contribution to the field of computational nuclear magnetic resonance.

Keywords: 1H NMR; DFT and ab initio calculations; chemical shifts; spin-spin coupling constants.

Publication types

Review