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Theoretical prediction on a special bridging metal-Xe-metal bond with remarkable stability in Re2Cp2(PFa)4Xe

Theoretical prediction on a special bridging metal-Xe-metal bond with remarkable stability in Re2Cp2(PFa)4Xe
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摘要 The bridging Re–Xe–Re bond with a remarkable stability is firstly predicted. The average binding energies for Re–Xe bond in Re2Cp2(PF3)4Xe with bridging Xe are calculated to be higher than that in Re Cp(CO)2Xe, Re Cp(CO)(PF3)Xe and Re Cp(PF3)2Xe with terminal Xe. The interaction between two Re Cp(PF3)2 fragments provides an additional contribution for the stability of bridging Re–Xe–Re bond. Besides, the Re2Cp2(PF3)4Xe isomers with bridging Xe are also stable in energy than the isomers with bridging PF3. As the terminal Re–Xe bond was found to exist in experiments, the more stable bridging Re–Xe–Re bond might be existent under similar or even milder condition. The bridging Re-Xe-Re bond with a remarkable stability is firstly predicted. The average binding energies for Re-Xe bond in RezCpz(PF3)4Xe with bridging Xe are calculated to be higher than that in ReCp(CO)2Xe, ReCp(CO)(PF3)Xe and ReCp(PF3)2Xe with terminal Xe. The interaction between two ReCp(PF3)2 fragments provides an additional contribution for the stability of bridging Re-Xe-Re bond. Besides, the RezCp2(PF3)4Xe isomers with bridging Xe are also stable in energy than the isomers with bridging PF3. As the terminal Re-Xe bond was found to exist in experiments, the more stable bridging Re-Xe-Re bond might be existent under similar or even milder condition.
作者 Nannan Liu Yihong Ding Nannan Liu;Yihong Ding;Chemistry Center, College of Food Engineering, Harbin University of Commerce;Institute of Theoretical Chemistry, Jilin University;
出处 《中国科学:化学英文版》 SCIE EI CAS CSCD 2016年第6期760-764,共5页 SCIENCE CHINA Chemistry
基金 This work was supported by the National Natural Science Foundation of China (21273093, 21301041, 51476049), the Natu- ral Science Foundation of Heilongjiang Province of China (B201409), and the Doctoral Scientific Research Foundation of Harbin University of Commerce (13DL019).
关键词 理论预测 稳定性 桥接 金属键 PFA RECP 平均结合能 noble gas, bridging bond, donor-acceptor, xenon, organometallic
作者简介 Corresponding authors email: liunannyl@ 163.com Corresponding authors yhdd@jlu.edu.cn
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