Journal
BULLETIN OF THE KOREAN CHEMICAL SOCIETY
Volume 35, Issue 2, Pages 531-538Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.5012/bkcs.2014.35.2.531
Keywords
Oligo-p-phenylene; DFT B3LYP; HOMO and LUMO; UV; IR
Categories
Funding
- Chung-Ang University Excellent Student Scholarship
- National Research Foundation of Korea
- Korean Government (MEST) [NRF-2012-R1A1A2043846]
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The quantum mechanical properties of a series of oligo-para-phenylenes (2-11) were characterized using DFT B3LYP/6-311G(d,p) calculations. The global minimum among the various torsional conformers of an oligo-p-phenylene is calculated to be a twist conformation. A less stable planar conformation, in which all the dihedral angles in oligo-p-phenylene.are restricted to be planar, has also been calculated. The total electronic energies, normal vibrational modes, Gibbs free energies, and HOMOs and LUMOs of the two different conformations (twisted and planar) of the oligo-p-phenylenes were analyzed. The energy differences between the HOMOs and LUMOs of the substrates are in accord with the maximum absorption peaks of the experimental UV spectra of 2-6. The calculated normal vibrational modes of 2-6 were comparable with their experimental IR spectra.
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