Intermolecular Interactions in Crystalline Theobromine as Reflected in Electron Deformation Density and 13C NMR Chemical Shift Tensors

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F13%3A00066168" target="_blank" >RIV/00216224:14740/13:00066168 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/ct400209b" target="_blank" >http://dx.doi.org/10.1021/ct400209b</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/ct400209b" target="_blank" >10.1021/ct400209b</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Intermolecular Interactions in Crystalline Theobromine as Reflected in Electron Deformation Density and 13C NMR Chemical Shift Tensors

Popis výsledku v původním jazyce

We characterize a full set of crystal interactions in a sample of anhydrous theobromine as reflected in ¹³C NMR chemical shift tensors (CSTs). The important intermolecular contacts are identified by comparing the DFT-calculated NMR CSTs for anisolated theobromine molecule and for clusters composed of several molecules as selected from the available X-ray diffraction data. Furthermore, electron deformation density (EDD) and shielding deformation density (SDD) in the proximity of the nuclei involved in the proposed interactions are calculated and visualized. In addition to the recently reported observations for hydrogen bonding, we focus here particularly on the stacking interactions. On the example of theobromine, we demonstrate the power ofthis approach to identify and classify the intermolecular forces that govern the packing motifs in crystals and modulate the NMR CSTs.

Název v anglickém jazyce

Intermolecular Interactions in Crystalline Theobromine as Reflected in Electron Deformation Density and 13C NMR Chemical Shift Tensors

Popis výsledku anglicky

We characterize a full set of crystal interactions in a sample of anhydrous theobromine as reflected in ¹³C NMR chemical shift tensors (CSTs). The important intermolecular contacts are identified by comparing the DFT-calculated NMR CSTs for anisolated theobromine molecule and for clusters composed of several molecules as selected from the available X-ray diffraction data. Furthermore, electron deformation density (EDD) and shielding deformation density (SDD) in the proximity of the nuclei involved in the proposed interactions are calculated and visualized. In addition to the recently reported observations for hydrogen bonding, we focus here particularly on the stacking interactions. On the example of theobromine, we demonstrate the power ofthis approach to identify and classify the intermolecular forces that govern the packing motifs in crystals and modulate the NMR CSTs.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/GAP206%2F11%2F0550" target="_blank" >GAP206/11/0550: NMR spektroskopie pevného stavu organických molekul, polymorfů, solvátů a komplexů</a><br>

Návaznosti

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

Rok uplatnění

2013

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

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Svazek periodika

9

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

2629-2638

Kód UT WoS článku

000320484500012

EID výsledku v databázi Scopus

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