Chemical Research in Chinese Universities

, Volume 30, Issue 4, pp 656–660 | Cite as

Theoretical exploration of stereochemical nonrigidity for R f Co(PF3) x (CO)4−x (R f =CF3, C2F5, C3F7, x=0–4)

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Abstract

The stereochemical nonrigidity of R f Co(PF3) x (CO)4−x (R f =CF3, C2F5, C3F7, x=0–4) was studied at the theoretical level of B3LYP/6-311+G* via Gaussian 09. The intramolecular rearrangements in these penta-coordinated compounds are mainly caused by the vibrations of perfluoroalkyl groups. All the barriers along the reaction coordinate are less than 66.9 kJ/mol, which indicates that the rearrangements are kinetically favorable and hard to elucidate by experiment. Besides, ligand PF3 is a ligand similar to CO, the energy difference between the reactant and product is small.

Keywords

Density functional theory(DFT) Intramolecular rearrangement Stereochemical nonrigidity Pentacoordination 
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Supplementary material

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Copyright information

© Jilin University, The Editorial Department of Chemical Research in Chinese Universities and Springer-Verlag GmbH 2014

Authors and Affiliations

  1. 1.Computational Center for Molecular Science, College of ChemistryNankai UniversityTianjinP. R. China
  2. 2.Department of Chemical and Materials EngineeringUniversity of AlbertaEdmontonCanada

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