Theoretical Evaluation of Metal–Ligand Bonding in Neptunium Compounds in Relation to 237Np Mössbauer Spectroscopy

Motta, Laura C.; Autschbach, Jochen

doi:10.1021/acs.inorgchem.2c01516

Theoretical Evaluation of Metal–Ligand Bonding in Neptunium Compounds in Relation to ²³⁷Np Mössbauer Spectroscopy

Journal Article · Fri Aug 12 00:00:00 EDT 2022 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.2c01516· OSTI ID:2478536

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University at Buffalo, State University of New York, NY (United States)

The ²³⁷Np Mössbauer isomer shift and quadrupole splitting (QS) are powerful probes for the metal–ligand bonding of neptunium, a 5f-element of vital importance in the nuclear fuel cycle. A large set of Np compounds with different oxidation states (III) to (VII) is studied to investigate, by first-principles calculations, isomer shifts and the QS trends in relation to the Np oxidation state. Natural Bond Orbital analysis reveals that in addition to donation bonding to the 5f shell, participation of the 6d and 7s neptunium shells in covalent (donation) bonding substantially impacts the isomer shifts. The isomer shift cannot be interpreted solely by the 5f shell electron count. The isomer shift for Np(II) compounds is estimated to be in the range of 31–34 mm/s, less positive than for Np(III) compounds. For the QS, density functional calculations fail to reproduce the quadrupole splitting for some Np(VI) ionic solids. A multiconfigurational wave function approach reproduces the observed QS trends. The calculations give a semiquantitative interpretation of the trends for Np oxidation states (V) to (VII). Furthermore, the contrasting QS for standard and “reverse” neptunyl(VI), at the opposite extremes of the observed QS scale, arises predominantly from the different crystal environments.

View Accepted Manuscript (DOE)

Research Organization:: University at Buffalo, State University of New York, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001136

OSTI ID:: 2478536

Alternate ID(s):: OSTI ID: 1977895

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 34 Vol. 61; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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