About: Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	A quantum chemical study of structural, electronic, and magnetic properties of intermediates in the reaction cycle of multicopper oxidases and of their inorganic models has been carried out. All these systems contain three copper(II) ions bridged by hydroxide or O 2- anions and their ground states are antiferromagnetically coupled doublets. We demonstrate that only multireference methods, such as CASSCF/CASPT2 or MRCI can yield qualitatively correct results (compared to the experimental values) and consider the accuracy of the calculated EPR g tensors as the current benchmark of quantum chemical methods. By decomposing the calculated g tensors into terms arising from interactions of the ground state with the various excited states, the origin of the zero-field splitting is explained. A quantum chemical study of structural, electronic, and magnetic properties of intermediates in the reaction cycle of multicopper oxidases and of their inorganic models has been carried out. All these systems contain three copper(II) ions bridged by hydroxide or O 2- anions and their ground states are antiferromagnetically coupled doublets. We demonstrate that only multireference methods, such as CASSCF/CASPT2 or MRCI can yield qualitatively correct results (compared to the experimental values) and consider the accuracy of the calculated EPR g tensors as the current benchmark of quantum chemical methods. By decomposing the calculated g tensors into terms arising from interactions of the ground state with the various excited states, the origin of the zero-field splitting is explained. (en)
Title	Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases (en)
skos:prefLabel	Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases (en)
skos:notation	RIV/61388963:_____/10:00346283!RIV11-MSM-61388963
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	22
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Chalupský, Jakub Rulíšek, Lubomír
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	273188
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/10:00346283
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	g tensors; trinuclear copper clusters; multireference calculations; multicopper oxidases (en)
http://linked.open.../riv/klicoveSlovo	g tensors multicopper oxidases trinuclear copper clusters multireference calculations
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[C67B8B92DA42]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry B
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	7 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	114
http://linked.open...iv/tvurceVysledku	Rulíšek, Lubomír Ryde, U. Solomon, E. I. Chalupský, Jakub Neese, F. Pierloot, K. Vancoillie, S.
http://linked.open...ain/vavai/riv/wos	000278301000033
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	1520-6106
number of pages	11 (xsd:int)

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