Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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DFT Calculated Structures and IR Spectra of the Conformers of para-Bromocalix[4]aryl Derivatives

  • Ahn, Sangdoo (Department of Chemistry, Chung-Ang University) ;
  • Lee, Dong-Kuk (Department of Fine Chemistry & Convergence Institute of Biomedical and Biomaterials, Seoul National University of Science and Technology) ;
  • Choe, Jong-In (Department of Chemistry, Chung-Ang University)
  • Received : 2014.03.11
  • Accepted : 2014.08.17
  • Published : 2014.12.20
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Abstract

Molecular structures of the various conformers of para-bromocalix[4]aryl derivatives 1-4 were optimized using the DFT B3LYP calculation method. The total electronic and Gibbs free energies and normal vibrational frequencies of the different structures (CONE, partial cone (PACO), 1,2-Alternate(1,2-A) and 1,3-Alternate(1,3-A)) were calculated from the four kinds of para-bromocalix[4]aryl derivatives. The B3LYP/6-31G(d,p) calculations suggested the following: 1(PACO) is the most stable among four conformers of 1; 2(CONE) is the most stable among five conformers of 2; 3(PACO) is the most stable among four conformers of 3; 4(1,3-A) is the most stable among four conformers of 4. All the most stable structures optimized by the B3LYP calculation method were in accordance with the experimental crystal structures of 1-4. The calculated IR spectra of the various conformers (CONE, PACO, 1,2-A and 1,3-A) of 1-4 were compared.

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