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

• 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
• 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.

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