The Journal of Natural Sciences (자연과학논문집)

Research Institute of Natural Sciences (배재대학교 자연과학연구소)
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Theoretical Study of 1,4,6,9-Tetra chlorinated dibenzo-$\rho$-dioxin anion

  • Mhin, Byung-Jin (Department of Chemistry, PaiChai University) ;
  • Odde, Srinivas (Department of Chemistry, PaiChai University) ;
  • Han, Kang-Hyun (Department of Chemistry, PaiChai University) ;
  • Lee, Jung-Eun (School of Environmental Science and Engineering, Pohang University of Science and Technology) ;
  • Choi, Won-Yong (School of Environmental Science and Engineering, Pohang University of Science and Technology)
  • Published : 2005.12.30
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Abstract

The equilibrium geometry, adiabatic electron affinity, harmonic vibrational frequencies, and infrared intensities of 1,4,6,9-Tetra chlorinated dibenzo-$\rho$-dioxin anion have been studied using B3LYP method. The local minimum conformation is found to be twisted form with $D_2$ symmetry. The predicted adiabatic electron affinity is 0.54 eV. The predicted inversion barrier between twisted and planar conformers was 0.9 kcal/mol, thus we expect that experimentally observed structure seems to be planar. the characteristic IR band of 1,4,6,9-TCDD anion appears at 1510 $cm^4$, which is a benzene ring skeleton vibration mode related with CaCb and C2C3 bond. this characteristic band could be sued for identication of 1,4,6,9-TCDD anion.

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