About: A relativistic DFT methodology for calculating the structures and NMR chemical shifts of octahedral platinum and iridium complexes

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About: A relativistic DFT methodology for calculating the structures and NMR chemical shifts of octahedral platinum and iridium complexes Goto Sponge NotDistinct Permalink

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Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://dx.doi.org/10.1039/C3CP44440F
Description	A methodology for optimizing the geometry and calculating the NMR shielding constants is calibrated for octahedral complexes of Pt(IV) and Ir(III) with modified nucleic acid bases. The performance of seven different functionals (BLYP, B3LYP, BHLYP, BP86, TPSS, PBE, and PBE0) in optimizing the geometry of transition-metal complexes is evaluated using supramolecular clusters derived from X-ray data. The effects of the size of the basis set (ranging from SVP to QZVPP) and the dispersion correction (D3) on the interatomic distances are analyzed. When structural deviations and computational demands are employed as criteria for evaluating the optimizations of these clusters, the PBE0/def2-TZVPP/D3 approach provides excellent results. In the next step, the PBE0/def2-TZVPP approach is used with the continuum-like screening model (COSMO) to optimize the geometry of single molecules for the subsequent calculation of the NMR shielding constants in solution. A methodology for optimizing the geometry and calculating the NMR shielding constants is calibrated for octahedral complexes of Pt(IV) and Ir(III) with modified nucleic acid bases. The performance of seven different functionals (BLYP, B3LYP, BHLYP, BP86, TPSS, PBE, and PBE0) in optimizing the geometry of transition-metal complexes is evaluated using supramolecular clusters derived from X-ray data. The effects of the size of the basis set (ranging from SVP to QZVPP) and the dispersion correction (D3) on the interatomic distances are analyzed. When structural deviations and computational demands are employed as criteria for evaluating the optimizations of these clusters, the PBE0/def2-TZVPP/D3 approach provides excellent results. In the next step, the PBE0/def2-TZVPP approach is used with the continuum-like screening model (COSMO) to optimize the geometry of single molecules for the subsequent calculation of the NMR shielding constants in solution. (en)
Title	A relativistic DFT methodology for calculating the structures and NMR chemical shifts of octahedral platinum and iridium complexes A relativistic DFT methodology for calculating the structures and NMR chemical shifts of octahedral platinum and iridium complexes (en)
skos:prefLabel	A relativistic DFT methodology for calculating the structures and NMR chemical shifts of octahedral platinum and iridium complexes A relativistic DFT methodology for calculating the structures and NMR chemical shifts of octahedral platinum and iridium complexes (en)
skos:notation	RIV/00216224:14740/13:00066070!RIV14-GA0-14740___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(GAP206/12/0539)
http://linked.open...iv/cisloPeriodika	20
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Marek, Radek Vícha, Jan
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	Masarykova univerzita / Středoevropský technologický institut
http://linked.open...dnocenehoVysledku	59002
http://linked.open...ai/riv/idVysledku	RIV/00216224:14740/13:00066070
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Cluster calculations; PBE0; dispersion correction; exact-exchange admixture; spin-orbit coupling; magnetic shielding; tautomerism (en)
http://linked.open.../riv/klicoveSlovo	Cluster calculations PBE0 dispersion correction magnetic shielding exact-exchange admixture spin-orbit coupling tautomerism
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[EA46086D0CD0]
http://linked.open...i/riv/nazevZdroje	Physical Chemistry Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Structure and dynamics of transition-metal complexes and their interaction with cavitands
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	15
http://linked.open...iv/tvurceVysledku	Marek, Radek Vícha, Jan Patzschke, Michael
http://linked.open...ain/vavai/riv/wos	000318306100040
issn	1463-9076
number of pages	15 (xsd:int)
http://bibframe.org/vocab/doi	10.1039/C3CP44440F
http://localhost/t...ganizacniJednotka	14740

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