Theoretical Chemistry Accounts

, 138:104 | Cite as

Comparative study of 1:1 Lewis acid–base adducts between Cp2M(L)H (M = V, Nb, Ta; L = CO, C2H4, P(CH3)3) and BF3/AlF3

  • Jia Wang
  • Zheng Sun
  • Qingzhong Li
  • Xiaoyan LiEmail author
Regular Article


Transition metal hydrides play important roles in organometallic catalysis and synthetic reactions. Metallocenes niobium or tantalum hydride derivatives show high reactivities with variety of main group 13 Lewis acids. In this work, the nature of MH···B/Al interaction between Cp2M(L)H(M = V, Nb, and Ta) and BF3/AlF3 in 1:1 Lewis acid–base adducts as well as the influences of different types of ligands on the interactions is investigated. The results show that in Cp2M(L)H···BF3/AlF3, the MH···B interaction belongs to covalent interaction, and MH···Al shows partly covalent character. The covalent character of MH···B/Al bonds decreases with the increasing period of metal atom. The strength of MH···B/Al interaction is related to the type of metal atom (M) and ligand (L) in Cp2M(L)H, and the influences of L are larger than those of M. For the same M, the strength of MH···B/Al bonds is mainly influenced by the type of ligand, and they increase in the sequence of L = CO, C2H4, and P(CH3)3. The formation of Cp2M(L)H···BF3/AlF3 increases the polarity of M–H bond of Cp2M(L)H.


Transition-metal hydrides Group 13 Lewis acids Topological analysis of electron density Energy decomposition analysis 



This work was supported by the Education Department Foundation of Hebei Province (Contract No. ZD2018066) and Hebei Normal University Foundation (L2019Z03).

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

Supplementary material

214_2019_2493_MOESM1_ESM.doc (122 kb)
Supplementary material 1 (DOC 122 kb)


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© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.College of Chemistry and Material ScienceHebei Normal UniversityShijiazhuangChina
  2. 2.Key Laboratory of Inorganic Nano-materials of Hebei ProvinceShijiazhuangChina
  3. 3.The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical EngineeringYantai UniversityYantaiPeople’s Republic of China

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