Computational Study of Reduction Potentials of Th4+ Compounds and Hydrolysis of ThO2 (H2O) n, n= 1, 2, 4

Anne Gorden; Michael L McKee

doi:10.1021/acs.jpca.6b08472

Computational Study of Reduction Potentials of Th4+ Compounds and Hydrolysis of ThO2 (H2O) n, n= 1, 2, 4

Anne Gorden, Michael L McKee

Chemistry and Biochemistry

Research output: Contribution to journal › Article › peer-review

Abstract

The stability of Th4+ to reduction in water is studied by DFT methods. The standard reduction potential (SRP) of homoleptic complexes including Th(H2O)94+, Th(H2O)104+, Th(NO3)4, Th(NO2)62–, Th(NO3)62–, Th(COT)2, Th(acac)4, ThCp4, ThF4, and ThCl4 have been investigated. The values vary widely (from −3.50 V for Th(OH)4 to −0.62 V for Th(NO3)4 depending on whether the ligands are redox active (noninnocent) or not. Several additional topics of thorium chemistry are explored, including the hydrolysis mechanism of ThO2(H2O)n, n = 1, 2, 4, and the solution phase nonzero dipole moment of ThCp4. Dinuclear complexes are also characterized, including Th2O4, Th2</

Original language	English
Pages (from-to)	8169--8183
Journal	The Journal of Physical Chemistry: Part A
DOIs	https://doi.org/10.1021/acs.jpca.6b08472
State	Published - 2016

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title = "Computational Study of Reduction Potentials of Th4+ Compounds and Hydrolysis of ThO2 (H2O) n, n= 1, 2, 4",

abstract = "The stability of Th4+ to reduction in water is studied by DFT methods. The standard reduction potential (SRP) of homoleptic complexes including Th(H2O)94+, Th(H2O)104+, Th(NO3)4, Th(NO2)62–, Th(NO3)62–, Th(COT)2, Th(acac)4, ThCp4, ThF4, and ThCl4 have been investigated. The values vary widely (from −3.50 V for Th(OH)4 to −0.62 V for Th(NO3)4 depending on whether the ligands are redox active (noninnocent) or not. Several additional topics of thorium chemistry are explored, including the hydrolysis mechanism of ThO2(H2O)n, n = 1, 2, 4, and the solution phase nonzero dipole moment of ThCp4. Dinuclear complexes are also characterized, including Th2O4, Th2</",

author = "Anne Gorden and McKee, {Michael L}",

year = "2016",

doi = "10.1021/acs.jpca.6b08472",

language = "English",

pages = "8169----8183",

journal = "The Journal of Physical Chemistry: Part A",

publisher = "American Chemical Society",

}

TY - JOUR

T1 - Computational Study of Reduction Potentials of Th4+ Compounds and Hydrolysis of ThO2 (H2O) n, n= 1, 2, 4

AU - Gorden, Anne

AU - McKee, Michael L

PY - 2016

Y1 - 2016

N2 - The stability of Th4+ to reduction in water is studied by DFT methods. The standard reduction potential (SRP) of homoleptic complexes including Th(H2O)94+, Th(H2O)104+, Th(NO3)4, Th(NO2)62–, Th(NO3)62–, Th(COT)2, Th(acac)4, ThCp4, ThF4, and ThCl4 have been investigated. The values vary widely (from −3.50 V for Th(OH)4 to −0.62 V for Th(NO3)4 depending on whether the ligands are redox active (noninnocent) or not. Several additional topics of thorium chemistry are explored, including the hydrolysis mechanism of ThO2(H2O)n, n = 1, 2, 4, and the solution phase nonzero dipole moment of ThCp4. Dinuclear complexes are also characterized, including Th2O4, Th2</

AB - The stability of Th4+ to reduction in water is studied by DFT methods. The standard reduction potential (SRP) of homoleptic complexes including Th(H2O)94+, Th(H2O)104+, Th(NO3)4, Th(NO2)62–, Th(NO3)62–, Th(COT)2, Th(acac)4, ThCp4, ThF4, and ThCl4 have been investigated. The values vary widely (from −3.50 V for Th(OH)4 to −0.62 V for Th(NO3)4 depending on whether the ligands are redox active (noninnocent) or not. Several additional topics of thorium chemistry are explored, including the hydrolysis mechanism of ThO2(H2O)n, n = 1, 2, 4, and the solution phase nonzero dipole moment of ThCp4. Dinuclear complexes are also characterized, including Th2O4, Th2</

U2 - 10.1021/acs.jpca.6b08472

DO - 10.1021/acs.jpca.6b08472

M3 - Article

SP - 8169

EP - 8183

JO - The Journal of Physical Chemistry: Part A

JF - The Journal of Physical Chemistry: Part A

ER -

Computational Study of Reduction Potentials of Th4+ Compounds and Hydrolysis of ThO2 (H2O) n, n= 1, 2, 4

Abstract

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