DFT Calculated Structures and IR Spectra of the Conformers of para-Bromocalix[4]aryl Derivatives 


Vol. 35,  No. 12, pp. 3514-3520, Dec.  2014
10.5012/bkcs.2014.35.12.3514


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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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  Cite this article

[IEEE Style]

S. Ahn, D. Lee, J. Choe, "DFT Calculated Structures and IR Spectra of the Conformers of para-Bromocalix[4]aryl Derivatives," Bulletin of the Korean Chemical Society, vol. 35, no. 12, pp. 3514-3520, 2014. DOI: 10.5012/bkcs.2014.35.12.3514.

[ACM Style]

Sangdoo Ahn, Dong-Kuk Lee, and Jong-In Choe. 2014. DFT Calculated Structures and IR Spectra of the Conformers of para-Bromocalix[4]aryl Derivatives. Bulletin of the Korean Chemical Society, 35, 12, (2014), 3514-3520. DOI: 10.5012/bkcs.2014.35.12.3514.

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ISSN(Print) 0253-2964
ISSN(Online) 1229-5949