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

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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:	Proteins in metabolism and interaction of organisms with the environment Biomolecular centre