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http://dx.doi.org/10.5012/bkcs.2014.35.12.3514

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)
Publication Information
Bulletin of the Korean Chemical Society / v.35, no.12, 2014 , pp. 3514-3520 More about this Journal
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.
Keywords
DFT B3LYP; Conformer; IR spectrum; Bromocalix[4]aryl derivatives;
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