H-Atom Assignment and Sb–O Bonding of [Mes3SbOH][O3SPh] Confirmed by Neutron Diffraction, Multipole Modeling, and Hirshfeld Atom Refinement

Wenger, John S.; Wang, Xiaoping; Johnstone, Timothy C.

doi:10.1021/acs.inorgchem.1c02229

Title: H-Atom Assignment and Sb–O Bonding of [Mes₃SbOH][O₃SPh] Confirmed by Neutron Diffraction, Multipole Modeling, and Hirshfeld Atom Refinement

Journal Article · 17 October 2021 · Inorganic Chemistry

DOI: https://doi.org/10.1021/acs.inorgchem.1c02229 · OSTI ID:1844859

Wenger, John S. ^[1];

^[2];

^[1]

Univ. of California, Santa Cruz, CA (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Neutron wavelength-resolved Laue diffraction experiments permit accurate refinement of the H-atom positions and anisotropic displacement parameters of [Mes₃SbOH][O₃SPh]. A multipole-based charge density refinement and a topological analysis of the refined electron density were also performed. Hirshfeld atom refinement (HAR) recovers the neutron-determined H-atom parameters, and the quantum-mechanical electron density used in HAR recovers the electron density topology from the refined multipole model. We report these results confirm that [Mes₃SbOH][O₃SPh] does indeed feature a hydroxystibonium cation with a nominal Sb–O single bond and not a stibine oxide with an Sb=O/Sb⁺–O^– bond.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1844859

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 21 Vol. 60; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: H-Atom Assignment and Sb–O Bonding of [Mes3SbOH][O3SPh] Confirmed by Neutron Diffraction, Multipole Modeling, and Hirshfeld Atom Refinement

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Title: H-Atom Assignment and Sb–O Bonding of [Mes₃SbOH][O₃SPh] Confirmed by Neutron Diffraction, Multipole Modeling, and Hirshfeld Atom Refinement