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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 12
BKCSDE 35(12)
December 20, 2014 

DFT Calculated Structures and IR Spectra of the Conformers of para-Bromocalix[4]aryl Derivatives
Sangdoo Ahn*, Dong-Kuk Lee, Jong-In Choe*
DFT B3LYP, Conformer, IR spectrum, Bromocalix[4]aryl derivatives
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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