Bulletin of the Korean Chemical Society

  • 제27권1호
  • /
  • Pages.39-43
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  • 2006
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Conformational Study of Liquid Crystalline Polymer: Theoretical Studies

  • Lee, Mi-Jung (Department of Chemistry, Kunsan National University) ;
  • Kim, Dong-Hee (Department of Chemistry, Kunsan National University)
  • 발행 : 2006.01.20
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초록

The relaxed torsional potential of a liquid crystalline polymer containing an ester functional group in a mesogenic unit (hereafter 12-4 oligomer) has been calculated with the ab initio self-consistent-field using 6-31G$^*$ basis set. GIAO^{13}C NMR chemical shifts also have been calculated at the B3LYP/6-31G$^*$ level of theory for each conformational structure obtained from torsional potential calculation. The results show that the phenyl ring-ester linkages are coplanar with the dihedral angle of about 0$^{\circ}$ and the ring-ring linkages in the biphenyl groups are tilted with the dihedral angle of around 43-44$^{\circ}$ in the lowest energy conformer. The biphenyl ring has a comparatively lower energy barrier of internal rotation potential in the ring-ring than that of phenyl ring-ester. The ^{13}C chemical shifts of carbonyl carbons were found to move to upfield due to $\pi$ -conjugation with phenyl ring and slightly affected about 0.5 ppm by dihedral angle of the ring-ring linkage.

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  3. Determination of the structure of 1,1'-diethyl-2,2'-carbocyanine iodide using NMR spectra and GIAO-HF/DFT calculations vol.79, pp.1, 2006, https://doi.org/10.1016/j.dyepig.2007.12.008