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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F13%3A00395025%21RIV14-MSM-61388963
rdf:type
n3:Vysledek skos:Concept
dcterms:description
The nuclear magnetic resonance (NMR) spectroscopy combined with theoretical calculations is an important tool for fullerene identification. However, the accuracy of available theoretical methods is often not adequate. Therefore, in this work, different computational aspects needed to simulate realistically chemical shifts in the C-70 molecule are investigated by density functional theory (DFT) calculations. The importance of the functional choice, basis set, solvent, and molecular motions was assessed. The solvent was simulated using the implicit conductor-like polarized continuum model. The molecular motions were included via anharmonic corrections and averaging of snapshots obtained from classical and first-principles molecular dynamics (MD) simulations. Comparison to experiment revealed that density functional calculations typically overestimate the C-13 NMR chemical shifts. Hybrid functionals, such as BHandH and BHandHLYP, and long-range corrected functionals, such as wB97xd and CAM-B3LYP, give the best results. While the solvent has a minor effect (chemical shift changes by similar to 1 ppm), the vibrational and dynamical effects are surprisingly large, causing changes up to 9 ppm. Consideration of the latter was also necessary to explain the observed temperature dependence. While the dynamical corrections for MD performed in vacuum were overestimated, inclusion of the solvent in simulations provided more realistic results. The study thus points out the importance of an appropriate solvent model and a complex approach to the modelling, balancing the static, dynamic and environmental factors. The nuclear magnetic resonance (NMR) spectroscopy combined with theoretical calculations is an important tool for fullerene identification. However, the accuracy of available theoretical methods is often not adequate. Therefore, in this work, different computational aspects needed to simulate realistically chemical shifts in the C-70 molecule are investigated by density functional theory (DFT) calculations. The importance of the functional choice, basis set, solvent, and molecular motions was assessed. The solvent was simulated using the implicit conductor-like polarized continuum model. The molecular motions were included via anharmonic corrections and averaging of snapshots obtained from classical and first-principles molecular dynamics (MD) simulations. Comparison to experiment revealed that density functional calculations typically overestimate the C-13 NMR chemical shifts. Hybrid functionals, such as BHandH and BHandHLYP, and long-range corrected functionals, such as wB97xd and CAM-B3LYP, give the best results. While the solvent has a minor effect (chemical shift changes by similar to 1 ppm), the vibrational and dynamical effects are surprisingly large, causing changes up to 9 ppm. Consideration of the latter was also necessary to explain the observed temperature dependence. While the dynamical corrections for MD performed in vacuum were overestimated, inclusion of the solvent in simulations provided more realistic results. The study thus points out the importance of an appropriate solvent model and a complex approach to the modelling, balancing the static, dynamic and environmental factors.
dcterms:title
Fullerene C-70 characterization by C-13 NMR and the importance of the solvent and dynamics in spectral simulations Fullerene C-70 characterization by C-13 NMR and the importance of the solvent and dynamics in spectral simulations
skos:prefLabel
Fullerene C-70 characterization by C-13 NMR and the importance of the solvent and dynamics in spectral simulations Fullerene C-70 characterization by C-13 NMR and the importance of the solvent and dynamics in spectral simulations
skos:notation
RIV/61388963:_____/13:00395025!RIV14-MSM-61388963
n3:predkladatel
n4:ico%3A61388963
n5:aktivita
n16:P n16:I
n5:aktivity
I, P(GA13-03978S), P(GA203/09/2037), P(GAP208/11/0105), P(GPP208/10/P356), P(LH11033)
n5:cisloPeriodika
23
n5:dodaniDat
n15:2014
n5:domaciTvurceVysledku
n6:6236219 n6:8227322 n6:1189654 n6:7215215
n5:druhVysledku
n18:J
n5:duvernostUdaju
n13:S
n5:entitaPredkladatele
n17:predkladatel
n5:idSjednocenehoVysledku
75849
n5:idVysledku
RIV/61388963:_____/13:00395025
n5:jazykVysledku
n19:eng
n5:klicovaSlova
fullerene; NMR; simulations; DFT
n5:klicoveSlovo
n10:fullerene n10:NMR n10:simulations n10:DFT
n5:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n5:kontrolniKodProRIV
[4758605299D5]
n5:nazevZdroje
Physical Chemistry Chemical Physics
n5:obor
n14:CF
n5:pocetDomacichTvurcuVysledku
4
n5:pocetTvurcuVysledku
5
n5:projekt
n11:GA203%2F09%2F2037 n11:GPP208%2F10%2FP356 n11:GAP208%2F11%2F0105 n11:GA13-03978S n11:LH11033
n5:rokUplatneniVysledku
n15:2013
n5:svazekPeriodika
15
n5:tvurceVysledku
Kaminský, Jakub Bouř, Petr Buděšínský, Miloš Taubert, S. Straka, Michal
n5:wos
000319285000041
s:issn
1463-9076
s:numberOfPages
8
n12:doi
10.1039/c3cp50657f