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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/GAP206%2F11%2F0550" target="_blank" >GAP206/11/0550: Solid-State NMR Spectroscopy of Organic Molecules, Polymorphs, Solvates, and Complexes</a><br>

Continuities

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

Publication year

2013

Confidentiality

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

Name of the periodical

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

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Volume of the periodical

9

Issue of the periodical within the volume

6

Country of publishing house

US - UNITED STATES

Number of pages

10

Pages from-to

2629-2638

UT code for WoS article

000320484500012

EID of the result in the Scopus database

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