D 2009

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

STANDARA, Stanislav, Kateřina MALIŇÁKOVÁ, Radek MAREK, Jaromír MAREK, Michal HOCEK et. al.

Basic information

Original name

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

Name in Czech

NMR chemické posuny 6-halogenpurinů: vliv struktury, solventu a relativistických efektů

Authors

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

Edition

Praha, Modeling Interactions in Biomolecules IV, p. 80-80, 1 pp. 2009

Publisher

MATFYZPRESS, Publishing House of the Faculty of Mathematics and Physics, Charles University in Prague

Other information

Language

English

Type of outcome

Stať ve sborníku

Field of Study

10403 Physical chemistry

Country of publisher

Czech Republic

Confidentiality degree

není předmětem státního či obchodního tajemství

Organization unit

Faculty of Science

Keywords in English

NMR; chemical shifts; quantum chemical calculations; DFT; BPPT; relativistic effects; solvent effects; Breit-Pauli perturbation theory
Změněno: 23/9/2009 10:59, Mgr. Stanislav Standara

Abstract

ORIG CZ

V originále

NMR parameters for 6-halopurines were determined both experimentally and theoretically. The effects of structure, solvent, and relativity are discussed.

In Czech

Experimentálně a s využitím kvantově chemických výpočtů byly zkoumány NMR parametry 6-substituovaných halogenpurinů.

Links

GD204/03/H016, research and development project
Name: Strukturní biofyzika makromolekul
Investor: Czech Science Foundation, Structural biophysics of macromolecules
LC06030, research and development project
Name: Biomolekulární centrum
Investor: Ministry of Education, Youth and Sports of the CR, Biomolecular centre
MSM0021622413, plan (intention)
Name: Proteiny v metabolismu a při interakci organismů s prostředím
Investor: Ministry of Education, Youth and Sports of the CR, Proteins in metabolism and interaction of organisms with the environment