Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Dipole Moment Derivatives and Infrared Intensities in Chloromethanes

  • Kim, Kwan (Department of Chemistry, College of Natural Sciences, Seoul National University) ;
  • Kim, Hyun-Sik (Department of Chemistry, College of Natural Sciences, Seoul National University) ;
  • Kim, Myung-Soo (Department of Chemistry, College of Natural Sciences, Seoul National University) ;
  • Kim, Ho-Jing (Department of Chemistry, College of Natural Sciences, Seoul National University)
  • Published : 1989.04.20
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Abstract

The results of ab initio(MP2/6-31G) molecular orbital calculations of the dipole moment derivatives and gas phase IR intensities in chloromethanes are reported. The theoretical polar tensors are analyzed into the net charge, charge-flux, and overlap contributions. The charge-flux contribution was found to be dominant in the Cl atom polar tensor, while the net charge effect was the most prominent contribution for the H atom polar tensor. The Cl atom polar tensor appeared, in a good approximation, to be transferable among various chloro molecules. On the other hand, for the prediction of IR spectra of complex hydrocarbons containing chlorine atoms, some empirical adjustment of the H-atom polar tensor seemed to be made depending on the number of Cl atoms bound to the certain carbon atom.

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