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http://dx.doi.org/10.5012/bkcs.2010.31.8.2175

mPW1PW91 Calculated and Experimental UV/IR Spectra of Unsymmetrical trans-Stilbenes  

Choe, Jong-In (Department of Chemistry, Chung-Ang University)
Park, Seong-Jun (Department of Chemistry, Chung-Ang University)
Cho, Chul-Hee (School of Chemical Engineering and Materials Science, Chung-Ang University)
Kim, Chul-Bae (School of Chemical Engineering and Materials Science, Chung-Ang University)
Park, Kwang-Yong (School of Chemical Engineering and Materials Science, Chung-Ang University)
Publication Information
Bulletin of the Korean Chemical Society / v.31, no.8, 2010 , pp. 2175-2179 More about this Journal
Abstract
Quantum mechanical properties of unsymmetrical and unfunctionalized trans-stilbene derivatives 1-3, which had been prepared by solid-phase parallel syntheses, were characterized using mPW1PW91/6-311G(d,p) (hybrid HF-DF) calculations. The total electronic energies, normal vibrational modes, Gibbs free energies, and HOMOs and LUMOs of sixteen different structures from three different groups were analyzed. The energy differences between the HOMOs and LUMOs of the various unsymmetrical trans-stilbenes are in accord with the maximum absorption peaks of the experimental UV spectra of 1-3. The calculated normal vibrational modes of 21 were comparable with its experimental IR spectrum. The $\pi$-conjugation in the para-connected biphenyl group of 2 is better than the one in the metaconnected biphenyl group on the shorter side of 3.
Keywords
mPW1PW91; Gibbs free energies; HOMO and LUMO; UV Spectrum; trans-Stilbene;
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