Effects of Quantum Nuclear Delocalisation on NMR Parameters from Path Integral Molecular Dynamics
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F14%3A00427663" target="_blank" >RIV/61388963:_____/14:00427663 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/chem.201303496" target="_blank" >http://dx.doi.org/10.1002/chem.201303496</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/chem.201303496" target="_blank" >10.1002/chem.201303496</a>
Alternative languages
Result language
angličtina
Original language name
Effects of Quantum Nuclear Delocalisation on NMR Parameters from Path Integral Molecular Dynamics
Original language description
The influence of nuclear delocalisation on NMR chemical shifts in molecular organic solids is explored using path integral molecular dynamics (PIMD) and density functional theory calculations of shielding tensors. Nuclear quantum effects are shown to explain previously observed systematic deviations in correlations between calculated and experimental chemical shifts, with particularly large PIMD-induced changes (up to 23ppm) observed for carbon atoms in methyl groups. The PIMD approach also enables isotope substitution effects on chemical shifts and Jcouplings to be predicted in excellent agreement with experiment for both isolated molecules and molecular crystals. An approach based on convoluting calculated shielding or coupling surfaces with probability distributions of selected bond distances and valence angles obtained from PIMD simulations is used to calculate isotope effects.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CC - Organic chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemistry - A European Journal
ISSN
0947-6539
e-ISSN
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Volume of the periodical
20
Issue of the periodical within the volume
8
Country of publishing house
DE - GERMANY
Number of pages
7
Pages from-to
2201-2207
UT code for WoS article
000330903700014
EID of the result in the Scopus database
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