The Equilibrium C–Cl,C–Br,and C–I Bond Lengths from Ab Initio Calculations,Microwave and Infrared Spectroscopies,and Empirical Correlations |
| |
| Authors: | Demaison J Margulès L Boggs James E |
| |
| Institution: | (1) Laboratoire de Physique des Lasers, Atomes et Molécules, UMR CNRS 8523, Centre d'Etude et Recherches Lasers et Applications, Université de Lille 1, Bât. P5, 59655 Villeneuve d'Ascq Cedex, France;(2) Institute for Theoretical Chemistry, Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, Texas, 78712 |
| |
| Abstract: | The equilibrium structures of a few small molecules containing halogens: methyl halides, cyanogen halides, haloethynes, and halocyanoethynes (from chloride to iodide) are reviewed and redetermined if necessary using high-level ab initio calculations and experimental data from microwave and infrared spectroscopies. The correlation of the r(C–X) (X=Cl, Br, I) bond length with other properties (electronegativity or another bond length) is analyzed. It is shown that simple empirical correlations may be used to make a reliable prediction of the r(C–X) bond length. |
| |
| Keywords: | Carbon-halogen bond length ab initio empirical correlations offset values microwave spectroscopy |
| 本文献已被 SpringerLink 等数据库收录！ |
|
