Understanding the NMR Chemical Shifts for 6-halopurines: Role of Structure, Solvent, and Relativistic Effects

Standara,  Stanislav; Bouzková,  Kateřina; Marek,  Radek; Marek, Jaromír; Hocek, Michal; Straka, Michal; Vaara, Juha

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 STRAKA Michal VAARA Juha
Year of publication	2009
Type	Article in Proceedings
Conference	Modeling Interactions in Biomolecules IV
MU Faculty or unit	Faculty of Science
Citation
Field	Physical chemistry and theoretical chemistry
Keywords	NMR; chemical shifts; quantum chemical calculations; DFT; BPPT; relativistic effects; solvent effects; Breit-Pauli perturbation theory
Description	NMR parameters for 6-halopurines were determined both experimentally and theoretically. The effects of structure, solvent, and relativity are discussed.
Related projects:	Proteins in metabolism and interaction of organisms with the environment Structural biophysics of macromolecules Biomolecular centre