DFT Calculated Structures and IR Spectra of the Conformers of para-Bromocalix[4]aryl Derivatives
- Authors
- Ahn, Sangdoo; Lee, Dong-Kuk; Choe, Jong-In
- Issue Date
- Dec-2014
- Publisher
- WILEY-V C H VERLAG GMBH
- Keywords
- DFTB3LY-P; Conformer; lR spectrum; Bromocalix[4]aryl derivatives
- Citation
- BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.35, no.12, pp 3514 - 3520
- Pages
- 7
- Journal Title
- BULLETIN OF THE KOREAN CHEMICAL SOCIETY
- Volume
- 35
- Number
- 12
- Start Page
- 3514
- End Page
- 3520
- URI
- https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/11480
- DOI
- 10.5012/bkcs.2014.35.12.3514
- ISSN
- 0253-2964
1229-5949
- Abstract
- Molecular structures of the various conformers of para-bromocalix[4]aryl derivatives 1-4 were optimized using the DFTB3LYP 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 1,3Alternate(1,3-A)) were calculated from the four kinds of para-bromocalix[4]aryl derivatives. The B3LYP/63 1G(d,p) calculations suggested the following: l(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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