Observation of Elusive CF2Cl…Cl in Matrix Infrared Spectra and Density Functional Calculations 


Vol. 34,  No. 11, pp. 3274-3278, Nov.  2013
10.5012/bkcs.2013.34.11.3274


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  Abstract

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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  Cite this article

[IEEE Style]

H. Cho, "Observation of Elusive CF2Cl…Cl in Matrix Infrared Spectra and Density Functional Calculations," Bulletin of the Korean Chemical Society, vol. 34, no. 11, pp. 3274-3278, 2013. DOI: 10.5012/bkcs.2013.34.11.3274.

[ACM Style]

Han-Gook Cho. 2013. Observation of Elusive CF2Cl…Cl in Matrix Infrared Spectra and Density Functional Calculations. Bulletin of the Korean Chemical Society, 34, 11, (2013), 3274-3278. DOI: 10.5012/bkcs.2013.34.11.3274.

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ISSN(Print) 0253-2964
ISSN(Online) 1229-5949