化学
中子衍射
多极展开
Atom(片上系统)
结晶学
衍射
晶体结构
物理
计算机科学
量子力学
光学
嵌入式系统
作者
John S. Wenger,Xiaoping Wang,Timothy C. Johnstone
出处
期刊:Inorganic Chemistry
[American Chemical Society]
日期:2021-10-18
卷期号:60 (21): 16048-16052
被引量:6
标识
DOI:10.1021/acs.inorgchem.1c02229
摘要
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.
科研通智能强力驱动
Strongly Powered by AbleSci AI