Ab initio calculations of NMR chemical shifts in biomolecular systems

Authors
Czernek, J Sklenar, V
Citation
J. Czernek et V. Sklenar, Ab initio calculations of NMR chemical shifts in biomolecular systems, CHEM LISTY, 94(2), 2000, pp. 90-96
Citations number
50
Categorie Soggetti
Chemistry
Journal title
CHEMICKE LISTY
ISSN journal
00092770 → ACNP
Volume
94
Issue
2
Year of publication
2000
Pages
90 - 96
Database
ISI
SICI code
0009-2770(2000)94:2<90:AICONC>2.0.ZU;2-G
Abstract
A survey of the theory of ab initio calculations of chemical shifts of H-1, C-13, N-15 and F-19, NMR spectra and its most important applications in th e study of biologically relevant molecules are given. The review is focused on theoretical investigation of constitutional, geometric, and hydration-i nteraction effects on the chemical shift.