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dc.contributor.author
Zhao, Yang
dc.contributor.author
Li, Yongbing
dc.contributor.author
Wiggenhauser, Matthias
dc.contributor.author
Yang, Junli
dc.contributor.author
Sarret, Géraldine
dc.contributor.author
Cheng, Qi
dc.contributor.author
Liu, Jianming
dc.contributor.author
Shi, Yaolin
dc.date.accessioned
2021-03-30T09:22:43Z
dc.date.available
2021-03-28T21:55:56Z
dc.date.available
2021-03-30T09:22:43Z
dc.date.issued
2021-06-20
dc.identifier.issn
0009-2541
dc.identifier.issn
1872-6836
dc.identifier.other
10.1016/j.chemgeo.2021.120178
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/476695
dc.description.abstract
Cadmium (Cd) isotopes are an important tool to better understand the inorganic and organic geochemistry of Cd. Organic ligands play a key role to control the toxicity and mobility of Cd in living organisms and also in terrestrial and aquatic environments. Therefore, knowledge of the equilibrium isotope fractionation of Cd with organic ligands is crucial to further advance Cd isotope source and process tracing in the field of biogeochemistry. In this study, we calculated reduced partition function ratios (103lnβ) of Cd isotopes in various organic Cd complexes by density functional theory. The calculations revealed that the 103lnβ of 114Cd/110Cd for these complexes decreased in the order of Cd(Hcit)(H2cit)− > Cd(cit)(H2O)3− > CdH(cit)(H2O)4 > CdEDTA > Cd(his)2H2O > Cd(cit)24− ≈ Cd(H2O)62+ > Cd(H2O)42+ > Cd(cys)(H2O)32+ > Cd(GS)2(H2O)22− > Cd(DMPS)(H2O)2− > Cd(DMPS)24− at 0–100 °C. In general, heavier Cd isotopes preferably bind to oxygen and nitrogen donor atoms while lighter Cd isotopes bind to sulfur donor atoms of organic ligands. Thus, the previously observed immobilization of light Cd isotopes in living organisms could be related to Cd detoxification processes with sulfur. The predicted equilibrium isotope fractionation will strengthen Cd isotopes as a process tracing tool in living organisms and will improve the understanding of Cd isotope cycling in aquatic and terrestrial systems.
en_US
dc.language.iso
en
en_US
dc.publisher
Elsevier
en_US
dc.subject
Cd isotope
en_US
dc.subject
Organic complexes
en_US
dc.subject
Equilibrium isotope fractionation
en_US
dc.subject
O/N/S donor
en_US
dc.subject
Destiny functional theory
en_US
dc.subject
Isotope biogeochemistry
en_US
dc.title
Theoretical isotope fractionation of cadmium during complexation with organic ligands
en_US
dc.type
Journal Article
dc.date.published
2021-03-16
ethz.journal.title
Chemical Geology
ethz.journal.volume
571
en_US
ethz.journal.abbreviated
Chem. geol.
ethz.pages.start
120178
en_US
ethz.size
10 p.
en_US
ethz.identifier.wos
ethz.identifier.scopus
ethz.publication.place
Amsterdam
en_US
ethz.publication.status
published
en_US
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02350 - Dep. Umweltsystemwissenschaften / Dep. of Environmental Systems Science::02703 - Institut für Agrarwissenschaften / Institute of Agricultural Sciences::03427 - Frossard, Emmanuel / Frossard, Emmanuel
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02350 - Dep. Umweltsystemwissenschaften / Dep. of Environmental Systems Science::02703 - Institut für Agrarwissenschaften / Institute of Agricultural Sciences::03427 - Frossard, Emmanuel / Frossard, Emmanuel
ethz.date.deposited
2021-03-28T21:56:05Z
ethz.source
SCOPUS
ethz.eth
yes
en_US
ethz.availability
Metadata only
en_US
ethz.rosetta.installDate
2021-03-30T09:22:53Z
ethz.rosetta.lastUpdated
2022-03-29T06:06:47Z
ethz.rosetta.versionExported
true
ethz.COinS
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