Characterization of a strong covalent Th3+–Th3+ bond inside an I h (7)-C80 fullerene cage

التفاصيل البيبلوغرافية
العنوان: Characterization of a strong covalent Th3+–Th3+ bond inside an I h (7)-C80 fullerene cage
المؤلفون: Yaofeng Wang, Ning Chen, Roser Morales-Martínez, Cuiying Pei, Josep Poblet, Jiaxin Zhuang, Yang-Rong Yao, Jiangwei Zhang, Coen de Graaf, Luis Echegoyen, Shuao Wang, Antonio Rodríguez-Fortea
المصدر: Nature Communications, Vol 12, Iss 1, Pp 1-8 (2021)
بيانات النشر: Nature Portfolio, 2021.
سنة النشر: 2021
مصطلحات موضوعية: Multidisciplinary, Materials science, Fullerene, 010405 organic chemistry, Science, Ab initio, General Physics and Astronomy, General Chemistry, Electronic structure, 010402 general chemistry, 01 natural sciences, General Biochemistry, Genetics and Molecular Biology, 0104 chemical sciences, Characterization (materials science), Chemical bond, Chemical physics, Covalent bond, Density functional theory, Metallic bonding
الوصف: The nature of the actinide-actinide bonds is of fundamental importance to understand the electronic structure of the 5f elements. It has attracted considerable theoretical attention, but little is known experimentally as the synthesis of these chemical bonds remains extremely challenging. Herein, we report a strong covalent Th-Th bond formed between two rarely accessible Th3+ ions, stabilized inside a fullerene cage nanocontainer as Th2@Ih(7)-C80. This compound is synthesized using the arc-discharge method and fully characterized using several techniques. The single-crystal X-Ray diffraction analysis determines that the two Th atoms are separated by 3.816 Å. Both experimental and quantum-chemical results show that the two Th atoms have formal charges of +3 and confirm the presence of a strong covalent Th-Th bond inside Ih(7)-C80. Moreover, density functional theory and ab initio multireference calculations suggest that the overlap between the 7s/6d hybrid thorium orbitals is so large that the bond still exists at Th-Th separations larger than 6 Å. This work demonstrates the authenticity of covalent actinide metal-metal bonds in a stable compound and deepens our fundamental understanding of f element metal bonds.
اللغة: English
تدمد: 2041-1723
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6f29a0df68025aa12b40bca7098b968f
https://doaj.org/article/2560ea86b141464d8518b55dc75195bd
Rights: OPEN
رقم الانضمام: edsair.doi.dedup.....6f29a0df68025aa12b40bca7098b968f
قاعدة البيانات: OpenAIRE