This HTML5 document contains 54 embedded RDF statements represented using HTML+Microdata notation.

The embedded RDF content will be recognized by any processor of HTML5 Microdata.

Namespace Prefixes

PrefixIRI
dctermshttp://purl.org/dc/terms/
n7http://localhost/temp/predkladatel/
n15http://linked.opendata.cz/resource/domain/vavai/riv/tvurce/
n6http://linked.opendata.cz/resource/domain/vavai/projekt/
n13http://linked.opendata.cz/resource/domain/vavai/subjekt/
n3http://linked.opendata.cz/ontology/domain/vavai/
n16http://linked.opendata.cz/resource/domain/vavai/zamer/
shttp://schema.org/
skoshttp://www.w3.org/2004/02/skos/core#
rdfshttp://www.w3.org/2000/01/rdf-schema#
n4http://linked.opendata.cz/ontology/domain/vavai/riv/
n22http://bibframe.org/vocab/
n2http://linked.opendata.cz/resource/domain/vavai/vysledek/
rdfhttp://www.w3.org/1999/02/22-rdf-syntax-ns#
n21http://linked.opendata.cz/resource/domain/vavai/vysledek/RIV%2F00216224%3A14740%2F11%3A00053848%21RIV12-MSM-14740___/
n11http://linked.opendata.cz/ontology/domain/vavai/riv/klicoveSlovo/
n5http://linked.opendata.cz/ontology/domain/vavai/riv/duvernostUdaju/
xsdhhttp://www.w3.org/2001/XMLSchema#
n20http://linked.opendata.cz/ontology/domain/vavai/riv/aktivita/
n19http://linked.opendata.cz/ontology/domain/vavai/riv/jazykVysledku/
n18http://linked.opendata.cz/ontology/domain/vavai/riv/druhVysledku/
n14http://linked.opendata.cz/ontology/domain/vavai/riv/obor/
n9http://reference.data.gov.uk/id/gregorian-year/

Statements

Subject Item
n2:RIV%2F00216224%3A14740%2F11%3A00053848%21RIV12-MSM-14740___
rdf:type
n3:Vysledek skos:Concept
rdfs:seeAlso
http://dx.doi.org/10.1021/ct200366n
dcterms:description
Recently implemented hybrid density-functional methods of calculating nuclear magnetic shielding using the two-component zeroth-order regular approximation (ZORA) approach have been employed for a series of compounds containing heavy transition-metal atoms. In this study we investigate the effects of geometry, exchange-correlation functional, solvent, and scalar-relativistic and spin-orbit corrections on the nuclear magnetic shielding - mainly for 13C and 15N atoms connected to a heavy-atom center. The 13C and 15N NMR chemical shifts are found to be best reproduced by using a B3LYP or PBE0 approach with 30 % and 40-50 % exact-exchange admixtures for the Pt2+ and Au3+ complexes, respectively. Recently implemented hybrid density-functional methods of calculating nuclear magnetic shielding using the two-component zeroth-order regular approximation (ZORA) approach have been employed for a series of compounds containing heavy transition-metal atoms. In this study we investigate the effects of geometry, exchange-correlation functional, solvent, and scalar-relativistic and spin-orbit corrections on the nuclear magnetic shielding - mainly for 13C and 15N atoms connected to a heavy-atom center. The 13C and 15N NMR chemical shifts are found to be best reproduced by using a B3LYP or PBE0 approach with 30 % and 40-50 % exact-exchange admixtures for the Pt2+ and Au3+ complexes, respectively.
dcterms:title
Validation of relativistic DFT approaches to the calculation of NMR chemical shifts in square-planar Pt2+ and Au3+ complexes Validation of relativistic DFT approaches to the calculation of NMR chemical shifts in square-planar Pt2+ and Au3+ complexes
skos:prefLabel
Validation of relativistic DFT approaches to the calculation of NMR chemical shifts in square-planar Pt2+ and Au3+ complexes Validation of relativistic DFT approaches to the calculation of NMR chemical shifts in square-planar Pt2+ and Au3+ complexes
skos:notation
RIV/00216224:14740/11:00053848!RIV12-MSM-14740___
n3:predkladatel
n13:orjk%3A14740
n4:aktivita
n20:S n20:P n20:Z
n4:aktivity
P(ED1.1.00/02.0068), P(LC06030), S, Z(MSM0021622413)
n4:cisloPeriodika
12
n4:dodaniDat
n9:2012
n4:domaciTvurceVysledku
n15:8533113 Pawlak, Tomasz n15:1962604
n4:druhVysledku
n18:J
n4:duvernostUdaju
n5:S
n4:entitaPredkladatele
n21:predkladatel
n4:idSjednocenehoVysledku
237845
n4:idVysledku
RIV/00216224:14740/11:00053848
n4:jazykVysledku
n19:eng
n4:klicovaSlova
Nuclear magnetic shielding; transition metal; density-functional theory; spin-orbit coupling; solvent effect; relativistic effect; exact-exchange admixture
n4:klicoveSlovo
n11:solvent%20effect n11:Nuclear%20magnetic%20shielding n11:exact-exchange%20admixture n11:density-functional%20theory n11:transition%20metal n11:relativistic%20effect n11:spin-orbit%20coupling
n4:kodStatuVydavatele
US - Spojené státy americké
n4:kontrolniKodProRIV
[92C4213B6637]
n4:nazevZdroje
Journal of Chemical Theory and Computation
n4:obor
n14:CF
n4:pocetDomacichTvurcuVysledku
3
n4:pocetTvurcuVysledku
4
n4:projekt
n6:ED1.1.00%2F02.0068 n6:LC06030
n4:rokUplatneniVysledku
n9:2011
n4:svazekPeriodika
7
n4:tvurceVysledku
Marek, Radek Pazderski, Leszek Pawlak, Tomasz Munzarová, Markéta
n4:wos
000298118000007
n4:zamer
n16:MSM0021622413
s:issn
1549-9618
s:numberOfPages
15
n22:doi
10.1021/ct200366n
n7:organizacniJednotka
14740