ScY@C_(3v)(8)-C_(82):Metal-Metalσ^(2)Bond in Mixed Rare-Earth Di-metallofullerenes  

作　　者：Lihao Zheng Yannick Roselló Yingjing Yan Yang-Rong Yao Xiaolin Fan Josep M.Poblet Antonio Rodríguez-Fortea Ning Chen 

机构地区：[1]College of Chemistry,Chemical Engineering and Materials Science,and State Key Laboratory of Radiation Medicine and Protection,Soochow University,Suzhou,Jiangsu 215123,China [2]Departament de Quimica Fisica i Inorganica,Universitat Rovira i Virgili,Marcelli Domingo 1,43007 Tarragona,Spain [3]Department of Materials Science and Engineering,CAS Key Laboratory of Materials for Energy Conversion,Anhui Laboratory of Advanced Photon Science and Technology,University of Science and Technology of China,Hefei,Anhui 230026,China

出　　处：《Chinese Journal of Chemistry》2023年第15期1809-1814,共6页中国化学（英文版）

基　　金：the National Science Foundation China(NSFC No.52172051);the NSF of Jiangsu Province(BK20200041);the Priority Academic Program Development of Jiangsu Higher Education Institutions(PAPD);A.R.-F.and J.M.P.thank the Spanish Ministry of Science(grant PID2020-112762GB-I00 funded by MCIN/AEl/10.13039/501100011033);the Generalitat de Catalunya(grant 2021 SGR 00110)and the URV for support.

摘　　要：Comprehensive Summary The experimental investigation of rare-earth metal-metal bonds remains a challenge in the study of chemical bonds.Herein,we report the synthesis and characterization of a novel heteronuclear di-metallofullerene,ScY@C_(3v)(8)-C_(82),which contains a mixed rare-earth metal-metal bond.ScY@C_(3v)(8)-C_(82)was successfully synthesized by arc-discharging method and characterized by mass spectrometry,UV-vis-NIR spectroscopy and single-crystal X-ray diffraction crystallography,which unambiguously determined its molecular structure.Theoretical calculations were also performed to study the optimized positions of Sc-Y metallic dimer and the electronic configuration.The combined experimental and theoretical results confirmed that both Sc and Y atoms transfer two electrons to the C_(3v)(8)-C_(82)cage,i.e.,(ScY)4+@(C_(3v)(8)-C_(82))4-.In particular,a covalent Sc-Yσ2 bond,which has never been reported before,is proven to be formed inside C_(3v)(8)-C_(82)fullerene cage.This work presents a novel di-metallofullerene containing mixed rare-earth metal-metal bond and expands the understanding of metal-metal bonding of rare earth elements.

关 键 词：FULLERENES Endohedral fullerenes Rare earths Densityfunctional calculations Metal-metal bond 

分 类 号：O61[理学—无机化学]