Theoretical analyses of chemical bonding in terminal EThF2 (E = O, S, Se, Te)

  • Yan-Li Li
  • Xiao-Gen Xiong
  • Hong-Tao LiuEmail author


Analyses of chemical bonding and geometric structures in species with chalcogen elements EThF2 (E = O, S, Se, Te) are performed by the density functional theory. Kohn–Sham molecular orbitals and Th–E bond lengths of these species both indicate multiple bond character for the terminal chalcogen complexes. This is also confirmed by natural bond orbital analyses using the one-electron density matrix generated by relativistic density functional calculations. Theoretical analyses indicate that electron donation from E to Th increases down the chalcogen group (O < S < Se < Te). These molecules can serve as examples of multiple bonding between actinide elements and selenium or tellurium.


EThF2 Chemical bonding Natural bond orbital (NBO) 


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Copyright information

© China Science Publishing & Media Ltd. (Science Press), Shanghai Institute of Applied Physics, the Chinese Academy of Sciences, Chinese Nuclear Society and Springer Nature Singapore Pte Ltd. 2019

Authors and Affiliations

  1. 1.Shanghai Institute of Applied PhysicsChinese Academy of SciencesShanghaiChina
  2. 2.University of Chinese Academy of SciencesBeijingChina
  3. 3.Sino-French Institute of Nuclear Engineering and TechnologySun Yat-Sen UniversityZhuhaiChina

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