Doklady ChemistryDoklady ChemistryДоклады Российской академии наук. Химия, науки о материалах2686-95353034-5111The Russian Academy of Sciences65190910.31857/S2686953524030079ZIDNKLPHYSICAL CHEMISTRYФИЗИЧЕСКАЯ ХИМИЯResearch ArticleFeatures of electronic structure of (η⁵-C₅H₅)LuCl₂(THF)₃Особенности электронного строения (η⁵-C₅H₅)LuCl₂(THF)₃LyssenkoK. A.ЛысенкоК. А.
Russian Federation
mminyaev@ioc.ac.ruRoitershteinD. M.РойтерштейнД. М.
Russian Federation
mminyaev@ioc.ac.ruBardonovD. A.БардоновД. А.
Russian Federation
mminyaev@ioc.ac.ruMinyaevM. E.МиняевМ. Е.
Russian Federation
mminyaev@ioc.ac.ruLomonosov Moscow State UniversityМосковский государственный университет имени М.В.ЛомоносоваN.D. Zelinsky Institute of Organic Chemistry, Russian Academy of SciencesИнститут органической химии им. Н.Д. Зелинского РАНA.V. Topchiev Institute of Petrochemical Synthesis, Russian Academy of SciencesИнститут нефтехимического синтеза им. А.В. Топчиева РАНNational Research University Higher School of Economics (HSE University)Национальный исследовательский университет “Высшая школа экономики”031120245161525802022025Copyright ©; 2024, Russian Academy of SciencesCopyright ©; 2024, Российская академия наук2024Russian Academy of SciencesРоссийская академия наукhttps://journals.eco-vector.com/2686-9535/article/view/651909

For the first time, a topological analysis of the electron density distribution function in a crystal for an organolanthanide compound was carried out using the CpLuCl₂(THF)₃ complex as an example. The charges on atoms were determined. A predominantly ionic nature of the Lu–ligand bond was confirmed, but the essentially covalent nature of the Lu–Cp bond was discovered. The energies of the Lu–ligand bonds were determined.

Впервые проведен топологический анализ функции распределения электронной плотности в кристалле для лантанидорганического соединения на примере комплекса CpLuCl₂(THF)₃. Определены заряды на атомах. Подтвержден преимущественно ионный характер связи Lu–лиганд, но при этом обнаружен существенно-ковалентный характер связи Lu–Cp. Установлены энергии связей Lu–лиганд.

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