G. K. Fukin, A. V. Cherkasov, R. V. Rumyantcev, “Decision problem with high residual electron density on the metal atom”, Mendeleev Commun., 32:2 (2022), 202

Эта публикация цитируется в 1 статье

Communications

Decision problem with high residual electron density on the metal atom

G. K. Fukin, A. V. Cherkasov, R. V. Rumyantcev

G.A. Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences, Nizhnii Novgorod, Russian Federation

Аннотация: 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.

Ключевые слова: 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.

Язык публикации: английский

DOI: 10.1016/j.mencom.2022.03.016

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