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

Bulletin of the Korean chemical society

Han-Gook Cho¹ 

关键词: iso-Halomethane;    Infrared;    DFT;    Matrix;    Laser-ablation;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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.

【 授权许可】

Unknown