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Observation of Elusive CF2Cl…Cl in Matrix Infrared Spectra and Density Functional Calculations
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  • Observation of Elusive CF2Cl…Cl in Matrix Infrared Spectra and Density Functional Calculations
  • Observation of Elusive CF2Cl…Cl in Matrix Infrared Spectra and Density Functional Calculations
저자명
Cho. Han-Gook
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2013년|34권 11호|pp.3274-3278 (5 pages)
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대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
서지반출

기타언어초록

$CF_2Cl{cdots}Cl$, an elusive photo-isomer of $CF_2Cl_2$, has been observed in matrix IR spectra from the precursors exposed to radiation from laser ablation of transition-metals. Other plausible products, $CFCl_2{cdots}F$ and $FClC{cdots}F-Cl$ 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 $Cl{cdots}Cl$ bond is largely ionic, $F_2C=Cl^{delta+}{cdots}Cl^{delta-}$. 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.