期刊
MENDELEEV COMMUNICATIONS
卷 32, 期 2, 页码 202-204出版社
ELSEVIER
DOI: 10.1016/j.mencom.2022.03.016
关键词
high-resolution X-ray diffraction; experimental charge density; experimental-theoretical charge density; terbium atomic invariom; neutral terbium(iii) complex; tris(3; 5-dimethyl-1-pyrazolyl)methane; single-molecule magnets
Replacing experimental electron density with theoretical one on the terbium atom accurately describes the experimental topology in the coordination sphere, especially in cases of high residual electron density on heavy metal atoms.
It is shown that replacing the experimental electron density with the theoretical one on the terbium atom describes the experimental topology in the coordination sphere with high accuracy. Such a replacement is fundamentally important in the case of high residual electron density on a heavy metal atom.
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