About: Effects of Quantum Nuclear Delocalisation on NMR Parameters from Path Integral Molecular Dynamics

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. 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. (en)
Title	Effects of Quantum Nuclear Delocalisation on NMR Parameters from Path Integral Molecular Dynamics Effects of Quantum Nuclear Delocalisation on NMR Parameters from Path Integral Molecular Dynamics (en)
skos:prefLabel	Effects of Quantum Nuclear Delocalisation on NMR Parameters from Path Integral Molecular Dynamics Effects of Quantum Nuclear Delocalisation on NMR Parameters from Path Integral Molecular Dynamics (en)
skos:notation	RIV/61388963:_____/14:00427663!RIV15-AV0-61388963
http://linked.open...avai/riv/aktivita	I
http://linked.open...avai/riv/aktivity	I
http://linked.open...iv/cisloPeriodika	8
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Dračínský, Martin
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	13764
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/14:00427663
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	density functional calculations; isotope effects; NMR spectroscopy; nuclear delocalisation; path integral molecular dynamics (en)
http://linked.open.../riv/klicoveSlovo	isotope effects nuclear delocalisation path integral molecular dynamics NMR spectroscopy density functional calculations
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[0B07D6BC03A8]
http://linked.open...i/riv/nazevZdroje	Chemistry - A European Journal
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	20
http://linked.open...iv/tvurceVysledku	Dračínský, Martin Hodgkinson, P.
http://linked.open...ain/vavai/riv/wos	000330903700014
issn	0947-6539
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1002/chem.201303496

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