Understanding the NMR chemical shifts for 6-halopurines : role of structure, solvent and relativistic effects

Warning

This publication doesn't include Faculty of Economics and Administration. It includes Faculty of Science. Official publication website can be found on muni.cz.
Authors

STANDARA Stanislav MALIŇÁKOVÁ Kateřina MAREK Radek MAREK Jaromír HOCEK Michal VAARA Juha STRAKA Michal

Year of publication 2010
Type Article in Periodical
Magazine / Source Physical Chemistry Chemical Physics
MU Faculty or unit

Faculty of Science

Citation
Web DOI: 10.1039/b921383j
Doi http://dx.doi.org/10.1039/b921383j
Field Physical chemistry and theoretical chemistry
Keywords NMR;chemical shifts;purines;halopurines;DFT;BPPT;solvent effects;relativistic effects
Description A prototypical study of NMR chemical shifts in biologically relevant heteroaromatic compounds containing a heavy halogen atom is presented for two isomers of halogen-substituted purines. Complete sets of NMR chemical shifts are determined experimentally in solution. Experimental results are complemented by quantum-chemical calculations that provide understanding of the trends in the chemical shifts for the studied compounds and which show how different physical effects influence the NMR parameters.
Related projects:

You are running an old browser version. We recommend updating your browser to its latest version.