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

Tingting Liu; Xi Lu; Mingtao Zhang

doi:10.1007/s40242-014-4075-1

Chemical Research in Chinese Universities ›› 2014, Vol. 30 ›› Issue (4) : 656 -660. DOI: 10.1007/s40242-014-4075-1

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Theoretical exploration of stereochemical nonrigidity for R_fCo(PF₃)_x(CO)_4−x(R_f=CF₃, C₂F₅, C₃F₇, x=0–4)

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Abstract

The stereochemical nonrigidity of R_fCo(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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Tingting Liu, Xi Lu, Mingtao Zhang. Theoretical exploration of stereochemical nonrigidity for R_fCo(PF₃)_x(CO)_4−x(R_f=CF₃, C₂F₅, C₃F₇, x=0–4). Chemical Research in Chinese Universities, 2014, 30(4): 656-660 DOI:10.1007/s40242-014-4075-1

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