As UF3 Molecule with a Weak Triple Bond to Uranium

Lester Andrews; Xuefeng Wang; Björn Roos

doi:10.1021/ic9005696

As UF3 Molecule with a Weak Triple Bond to Uranium

Lester Andrews, Xuefeng Wang, Björn Roos

Computational Chemistry

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

Abstract

After reactions of uranium atoms with NF3 and PF3 to form the N UF3 and P UF3 molecules, the analogous reaction with AsF3 produced the novel terminal arsenide As UF3. This first molecule with a uranium-arsenic bond was identified from matrix infrared spectra through comparison with spectra of the uranium nitride and phosphide species, with spectra using other metals, and with frequencies computed by density functional and multiconfigurational wave function methods. The latter calculation describes a weak triple bond to uranium in the As UF3 molecule, which has slightly less bonding and more antibonding character than the weak triple bond in P UF3.

Original language	English
Pages (from-to)	6594-6598
Journal	Inorganic Chemistry
Volume	48
Issue number	14
DOIs	https://doi.org/10.1021/ic9005696
Publication status	Published - 2009

Bibliographical note

The information about affiliations in this record was updated in December 2015.
The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)

Subject classification (UKÄ)

Theoretical Chemistry

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10.1021/ic9005696

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title = "As UF3 Molecule with a Weak Triple Bond to Uranium",

abstract = "After reactions of uranium atoms with NF3 and PF3 to form the N UF3 and P UF3 molecules, the analogous reaction with AsF3 produced the novel terminal arsenide As UF3. This first molecule with a uranium-arsenic bond was identified from matrix infrared spectra through comparison with spectra of the uranium nitride and phosphide species, with spectra using other metals, and with frequencies computed by density functional and multiconfigurational wave function methods. The latter calculation describes a weak triple bond to uranium in the As UF3 molecule, which has slightly less bonding and more antibonding character than the weak triple bond in P UF3.",

author = "Lester Andrews and Xuefeng Wang and Bj{\"o}rn Roos",

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doi = "10.1021/ic9005696",

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AU - Andrews, Lester

AU - Wang, Xuefeng

AU - Roos, Björn

N1 - The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)

PY - 2009

Y1 - 2009

N2 - After reactions of uranium atoms with NF3 and PF3 to form the N UF3 and P UF3 molecules, the analogous reaction with AsF3 produced the novel terminal arsenide As UF3. This first molecule with a uranium-arsenic bond was identified from matrix infrared spectra through comparison with spectra of the uranium nitride and phosphide species, with spectra using other metals, and with frequencies computed by density functional and multiconfigurational wave function methods. The latter calculation describes a weak triple bond to uranium in the As UF3 molecule, which has slightly less bonding and more antibonding character than the weak triple bond in P UF3.

AB - After reactions of uranium atoms with NF3 and PF3 to form the N UF3 and P UF3 molecules, the analogous reaction with AsF3 produced the novel terminal arsenide As UF3. This first molecule with a uranium-arsenic bond was identified from matrix infrared spectra through comparison with spectra of the uranium nitride and phosphide species, with spectra using other metals, and with frequencies computed by density functional and multiconfigurational wave function methods. The latter calculation describes a weak triple bond to uranium in the As UF3 molecule, which has slightly less bonding and more antibonding character than the weak triple bond in P UF3.

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JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 14

ER -

As UF3 Molecule with a Weak Triple Bond to Uranium

Abstract

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