13C and 15N Chemical Shifts in Deoxyribonucleosides as Studied by DFT

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F03%3A00009362" target="_blank" >RIV/00216224:14310/03:00009362 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

13C and 15N Chemical Shifts in Deoxyribonucleosides as Studied by DFT

Popis výsledku v původním jazyce

13C AND 15N CHEMICAL SHIFTS IN DEOXYRIBONUCLEOSIDES AS STUDIED Jana Precechtelova, Marketa L. Munzarova and Vladimir Sklenar National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kotl??sk? 2, CZ-611 37 Brno, Czech Republic The influence of the base orientation on 13C and 15N isotropic chemical shifts in deoxyribonucleosides has been explored at the DFT level of theory. Molecular geometries of studied models have been optimized with all dihedral angles fixed to their averageexperimental values as found in BI-DNA. The comparison of results obtained to available experimental data for C1?, C2? and N9 showed the necessity of deliberating other geometrical features which may be responsible for the observed trends. Therefore, theeffect of the sugar pucker, the hydroxymethyl group rotation and hydrogen bonding has also been investigated. Changes in chemical shifts caused by the rotation about the glycosidic bond have already been reported [1] but we wished to con

Název v anglickém jazyce

13C and 15N Chemical Shifts in Deoxyribonucleosides as Studied by DFT

Popis výsledku anglicky

13C AND 15N CHEMICAL SHIFTS IN DEOXYRIBONUCLEOSIDES AS STUDIED Jana Precechtelova, Marketa L. Munzarova and Vladimir Sklenar National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kotl??sk? 2, CZ-611 37 Brno, Czech Republic The influence of the base orientation on 13C and 15N isotropic chemical shifts in deoxyribonucleosides has been explored at the DFT level of theory. Molecular geometries of studied models have been optimized with all dihedral angles fixed to their averageexperimental values as found in BI-DNA. The comparison of results obtained to available experimental data for C1?, C2? and N9 showed the necessity of deliberating other geometrical features which may be responsible for the observed trends. Therefore, theeffect of the sugar pucker, the hydroxymethyl group rotation and hydrogen bonding has also been investigated. Changes in chemical shifts caused by the rotation about the glycosidic bond have already been reported [1] but we wished to con

Druh

D - Stať ve sborníku

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/LN00A016" target="_blank" >LN00A016: BIOMOLEKULÁRNÍ CENTRUM</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2003

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název statě ve sborníku

18th NMR Valtice

ISBN

80-210-3092-5

ISSN

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e-ISSN

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Počet stran výsledku

1

Strana od-do

11-11

Název nakladatele

Masarykova univerzita v Brne

Místo vydání

Brno

Místo konání akce

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Datum konání akce

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Typ akce podle státní příslušnosti

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Kód UT WoS článku

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