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

Autor:	Xiaoping Wang, John S. Wenger, Timothy C. Johnstone
Rok vydání:	2021
Předmět:	Inorganic Chemistry Electron density Chemistry Neutron diffraction X-ray crystallography Atom Charge density Single bond Neutron Physical and Theoretical Chemistry Multipole expansion Molecular physics
Zdroj:	Inorganic Chemistry. 60:16048-16052
ISSN:	1520-510X 0020-1669
DOI:	10.1021/acs.inorgchem.1c02229
Popis:	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. 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.
Databáze:	OpenAIRE
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