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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 34, Number 11
BKCSDE 34(11)
November 20, 2013 

Observation of Elusive CF2Cl…Cl in Matrix Infrared Spectra and Density Functional Calculations
Han-Gook Cho
iso-Halomethane, Infrared, DFT, Matrix, Laser-ablation
CF2Cl…Cl, an elusive photo-isomer of CF2Cl2, has been observed in matrix IR spectra from the precursors exposed to radiation from laser ablation of transition-metals. Other plausible products, CFCl2…F and FClC···FCl are not detected due to their considerably higher energies. Parallel to its previously reported analogues, the C-X bonds are considerably stronger than those of the reactant, and particularly the Cl atom that is weakly bound to the residual Cl atom forms an unusually strong carbon-halogen bond. NBO analysis reveals that the C-Cl bond is a true double bond, and the weak Cl···Cl bond is largely ionic, F2C=Clδ+···Clδ−. IRC computation reproduces smooth inter-conversion between the reactant and product, and the transition state is energetically close to the product, consistent with its prompt disappearance in the early stage of photolysis.
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