Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Theoretical Analysis of Dipole Moment Derivatives in Fluoromethanes. (III) CH$_3$F and CF$_4$

  • Kim, Kwan (Department of Chemistry, College of Natural Science, Seoul National University) ;
  • Park, Cheol-Woo (Department of Chemistry, College of Natural Science, Seoul National University)
  • Published : 1987.06.20
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Abstract

The results of an ab initio (6-31G) molecular orbital calculations of the dipole moment derivatives and gas phase IR intensities in $CH_3F$ and $CF_4$ are reported. The results are compared with corresponding values obtained from a CNDO calculation. We have also analyzed the theoretical polar tensors into the charge, charge flux, and overlap contributions. The effective term charges of hydrogen atom appeared to be transferable among the fluoromethane molecules.

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Cited by

  1. CF3: an overlooked chromophore in VCD spectra. A review of recent applications in structural determination vol.9, pp.21, 1987, https://doi.org/10.1039/c9ra01358j