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

J 2010

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

Authors

STANDARA, Stanislav (203 Czech Republic, belonging to the institution), Kateřina MALIŇÁKOVÁ (203 Czech Republic, belonging to the institution), Radek MAREK (203 Czech Republic, guarantor, belonging to the institution), Jaromír MAREK (203 Czech Republic, belonging to the institution), Michal HOCEK (203 Czech Republic), Juha VAARA (246 Finland) and Michal STRAKA (203 Czech Republic)

Edition

Physical Chemistry Chemical Physics, Cambridge, Royal Society of Chemistry, 2010, 1463-9076

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10403 Physical chemistry

Country of publisher

United Kingdom of Great Britain and Northern Ireland

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

DOI: 10.1039/b921383j

Impact factor

Impact factor: 3.454

RIV identification code

RIV/00216224:14310/10:00044318

Organization unit

Faculty of Science

DOI

http://dx.doi.org/10.1039/b921383j

UT WoS

000277359300028

Keywords in English

NMR;chemical shifts;purines;halopurines;DFT;BPPT;solvent effects;relativistic effects

Abstract

ORIG CZ

V originále

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.

In Czech

NMR chemické posuny sady derivátů dvou izomerů halogenem substituovaných purinů jsou stanoveny experimentálně a vypočteny pomocí kvantově chemických metod. Výpočetní metody umožňují studium jednotlivých fyzikálních vlivů.

Links

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

Citovat

STANDARA, Stanislav, Kateřina MALIŇÁKOVÁ, Radek MAREK, Jaromír MAREK, Michal HOCEK, Juha VAARA and Michal STRAKA. Understanding the NMR chemical shifts for 6-halopurines : role of structure, solvent and relativistic effects. Physical Chemistry Chemical Physics. Cambridge: Royal Society of Chemistry, 2010, vol. 12, No 19, p. 5126–5139. ISSN 1463-9076. Available from: https://dx.doi.org/10.1039/b921383j.

@article{890796,
   author = {Standara, Stanislav and Maliňáková, Kateřina and Marek, Radek and Marek, Jaromír and Hocek, Michal and Vaara, Juha and Straka, Michal},
   article_location = {Cambridge},
   article_number = {19},
   doi = {http://dx.doi.org/10.1039/b921383j},
   keywords = {NMR;chemical shifts;purines;halopurines;DFT;BPPT;solvent effects;relativistic effects},
   language = {eng},
   issn = {1463-9076},
   journal = {Physical Chemistry Chemical Physics},
   title = {Understanding the NMR chemical shifts for 6-halopurines : role of structure, solvent and relativistic effects},
   url = {http://pubs.rsc.org/en/Content/ArticleLanding/2010/CP/b921383j},
   volume = {12},
   year = {2010}
}

TY  - JOUR
ID  - 890796
AU  - Standara, Stanislav - Maliňáková, Kateřina - Marek, Radek - Marek, Jaromír - Hocek, Michal - Vaara, Juha - Straka, Michal
PY  - 2010
TI  - Understanding the NMR chemical shifts for 6-halopurines : role of structure, solvent and relativistic effects
JF  - Physical Chemistry Chemical Physics
VL  - 12
IS  - 19
SP  - 5126–5139
EP  - 5126–5139
PB  - Royal Society of Chemistry
SN  - 14639076
KW  - NMR;chemical shifts;purines;halopurines;DFT;BPPT;solvent effects;relativistic effects
UR  - http://pubs.rsc.org/en/Content/ArticleLanding/2010/CP/b921383j
N2  - 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.
ER  -

STANDARA, Stanislav, Kateřina MALIŇÁKOVÁ, Radek MAREK, Jaromír MAREK, Michal HOCEK, Juha VAARA and Michal STRAKA. Understanding the NMR chemical shifts for 6-halopurines : role of structure, solvent and relativistic effects. \textit{Physical Chemistry Chemical Physics}. Cambridge: Royal Society of Chemistry, 2010, vol.~12, No~19, p.~5126–5139. ISSN~1463-9076. Available from: https://dx.doi.org/10.1039/b921383j.

Detailed Information on Publication Record