H-Atom Assignment and Sb–O Bonding of [Mes<sub>3</sub>SbOH][O<sub>3</sub>SPh] Confirmed by Neutron Diffraction, Multipole Modeling, and Hirshfeld Atom Refinement
John S. Wenger, Xiaoping Wang, Timothy C. Johnstone
Abstract
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.
Topics & Concepts
ChemistryNeutron diffractionMultipole expansionAtom (system on chip)CrystallographyDiffractionCrystal structurePhysicsEmbedded systemComputer scienceOpticsQuantum mechanicsCrystal Structures and PropertiesChemical Synthesis and CharacterizationNuclear materials and radiation effects