Molecular and electronic structures of M2O7 (M = Mn, Tc, Re)

Lawler, Keith V.; Childs, Bradley C.; Mast, Daniel S.; Czerwinski, Kenneth R.; Sattelberger, Alfred P.; Poineau, Frederic; Forster, Paul M.

doi:10.1021/acs.inorgchem.6b02503

Title: Molecular and electronic structures of M₂O₇ (M = Mn, Tc, Re)

Journal Article · Tue Feb 21 00:00:00 EST 2017 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.6b02503· OSTI ID:1372697

^[1]; Childs, Bradley C. ^[1];

^[1]; Czerwinski, Kenneth R. ^[1]; Sattelberger, Alfred P. ^[2]; Poineau, Frederic ^[1];

^[1]

Univ. of Nevada, Las Vegas, NV (United States)
Univ. of Nevada, Las Vegas, NV (United States); Argonne National Lab. (ANL), Lemont, IL (United States)

The molecular and electronic structures of the group 7 heptoxides were investigated as both isolated molecules and in the solid-state using DFT calculations. The bonding around the central bridging oxygen is found to be a three-center covalent bond with increasing ionic character down the group. The electronic structure of the solid-state is found to be very similar for each species despite the very different structures that they adopt.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States); Univ. of California, Berkeley, CA (United States). Nuclear Science and Security Consortium

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Nuclear Energy (NE)

Grant/Contract Number:: AC02-06CH11357; NA0003180

OSTI ID:: 1372697

Alternate ID(s):: OSTI ID: 1405178

Journal Information:: Inorganic Chemistry, Vol. 56, Issue 5; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 14 works

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