H-Atom Assignment and Sb–O Bonding of [Mes 3 SbOH][O 3 SPh] Confirmed by Neutron Diffraction, Multipole Modeling, and Hirshfeld Atom Refinement
H-Atom Assignment and Sb–O Bonding of [Mes 3 SbOH][O 3 SPh] Confirmed by Neutron Diffraction, Multipole Modeling, and Hirshfeld Atom Refinement
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通过中子衍射、多极建模和赫什菲尔德原子细化证实 [Mes 3 SbOH][O 3 SPh] 的 H 原子分配和 Sb−O 键合
DOI：
10.1021/acs.inorgchem.1c02229
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发表时间：
2021
影响因子：
4.6
通讯作者：
Johnstone, Timothy C.
中科院分区：
文献类型：
--
作者：
Wenger, John S.;Wang, Xiaoping;Johnstone, Timothy C.
中子波长分辨劳厄衍射实验允许精确细化的H-原子的位置和各向异性位移参数的[Mes 3SbOH][O3 SPh]。基于多极的电荷密度细化和细化的电子密度的拓扑分析也进行了。Hirshfeld原子精化（HAR）恢复了中子决定的H原子参数，HAR中使用的量子力学电子密度从精化的多极模型恢复了电子密度拓扑。这些结果证实了[Mes 3SbOH][O3 SPh]确实以具有名义Sb-O单键的羟基锑阳离子为特征，而不是具有Sb=O/Sb+-O-键的锑化氢氧化物。
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.