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Statements

Subject Item
n2:RIV%2F00216224%3A14740%2F14%3A00073495%21RIV15-MSM-14740___
rdf:type
skos:Concept n16:Vysledek
rdfs:seeAlso
http://dx.doi.org/10.1021/ct400726y
dcterms:description
Relativistic effects play an essential role in understanding the nuclear magnetic resonance (NMR) chemical shifts in heavy-atom compounds. Particularly interesting from the chemical point of view are the relativistic effects due to heavy atom (HA) on the NMR chemical shifts of the nearby light atoms (LA), referred to as the HALA effects. The effect of Spin-Orbit (SO) interaction originating from HA on the nuclear magnetic shielding at a neighboring LA, sigmaSO, is explored here in detail for a series of d6 complexes of iridium. Unlike the previous findings, the trends in sigmaSO observed in this study can be fully explained neither in terms of the s-character of the HA-LA bonding nor by trends in the energy differences between occupied and virtual molecular orbitals (MOs). Rather, the sigmaSO contribution to the total NMR shielding is found to be modulated by the d-orbital participation of the heavy atom (Ir) in the occupied and virtual spin-orbit active MOs, i.e. Relativistic effects play an essential role in understanding the nuclear magnetic resonance (NMR) chemical shifts in heavy-atom compounds. Particularly interesting from the chemical point of view are the relativistic effects due to heavy atom (HA) on the NMR chemical shifts of the nearby light atoms (LA), referred to as the HALA effects. The effect of Spin-Orbit (SO) interaction originating from HA on the nuclear magnetic shielding at a neighboring LA, sigmaSO, is explored here in detail for a series of d6 complexes of iridium. Unlike the previous findings, the trends in sigmaSO observed in this study can be fully explained neither in terms of the s-character of the HA-LA bonding nor by trends in the energy differences between occupied and virtual molecular orbitals (MOs). Rather, the sigmaSO contribution to the total NMR shielding is found to be modulated by the d-orbital participation of the heavy atom (Ir) in the occupied and virtual spin-orbit active MOs, i.e.
dcterms:title
Mechanism of Spin-Orbit Effects on the Ligand NMR Chemical Shift in Transition-Metal Complexes: Linking NMR to EPR Mechanism of Spin-Orbit Effects on the Ligand NMR Chemical Shift in Transition-Metal Complexes: Linking NMR to EPR
skos:prefLabel
Mechanism of Spin-Orbit Effects on the Ligand NMR Chemical Shift in Transition-Metal Complexes: Linking NMR to EPR Mechanism of Spin-Orbit Effects on the Ligand NMR Chemical Shift in Transition-Metal Complexes: Linking NMR to EPR
skos:notation
RIV/00216224:14740/14:00073495!RIV15-MSM-14740___
n3:aktivita
n9:I n9:P
n3:aktivity
I, P(ED1.1.00/02.0068), P(GAP206/12/0539)
n3:cisloPeriodika
4
n3:dodaniDat
n17:2015
n3:domaciTvurceVysledku
n5:7215215 n5:8955697 n5:8533113 n5:1962604
n3:druhVysledku
n7:J
n3:duvernostUdaju
n15:S
n3:entitaPredkladatele
n18:predkladatel
n3:idSjednocenehoVysledku
28134
n3:idVysledku
RIV/00216224:14740/14:00073495
n3:jazykVysledku
n19:eng
n3:klicovaSlova
NMR shielding; spin-orbit coupling; d-orbitals; mechanism; transition-metal complex; iridium; EPR; g-tensor; A-tensor
n3:klicoveSlovo
n10:transition-metal%20complex n10:A-tensor n10:spin-orbit%20coupling n10:EPR n10:NMR%20shielding n10:mechanism n10:g-tensor n10:iridium n10:d-orbitals
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[3BD76F2121C9]
n3:nazevZdroje
Journal of Chemical Theory and Computation
n3:obor
n12:CF
n3:pocetDomacichTvurcuVysledku
4
n3:pocetTvurcuVysledku
4
n3:projekt
n4:ED1.1.00%2F02.0068 n4:GAP206%2F12%2F0539
n3:rokUplatneniVysledku
n17:2014
n3:svazekPeriodika
10
n3:tvurceVysledku
Munzarová, Markéta Straka, Michal Marek, Radek Vícha, Jan
n3:wos
000334571900013
s:issn
1549-9618
s:numberOfPages
11
n20:doi
10.1021/ct400726y
n13:organizacniJednotka
14740