Sunghwan Kim - Molecular structures of (trifluoromethyl)iodine dihalides CF3IX2 (X = F, Cl): Ab initio and DFT calculations

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  Publication Details (including relevant citation   information):

  J. Choo, S. Kim,   H. Joo, and Y. Kwon;

  Theochem, 2002, 587, 1.



  Ab initio and density functional theory calculations have been   performed to investigate the equilibrium molecular structures,   rotational barriers, vibrational spectra of   (trifluoromethyl)iodine dihalides, CF3IX2 (X = F, Cl), with the   several basis sets. For each molecule the eclipsed form is found   to be more stable than the staggered form. The staggered   conformer corresponds to the transition state structure of which   energy barrier is less than ∼0.5 kcal/mol. The natural bond   orbital analysis at the restricted Hartree-Fock level shows that   the energy preference of an eclipsed form over a staggered form   is primarily due to the σIX→ σCF* interactions.


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