The University of Tennessee

Computational Materials Research Group



Normal Vibrational Modes of Aromatic Compounds

These images and movies were created by researchers in the Computational Materials Research Group in the Department of Chemical Engineering at The University of Tennessee, under the advising of Dr. David Keffer and Dr. Bill Steele. The frequencies were generated using the commercial quantum mechanical software, Gaussian. The movies were created using some home-made FORTRAN code. To view these images, you will require the free "Chime" Plug-in for your internet browser. (Here is a link to the chime download page.) The data for many of these compounds were generated by Mohamad H. Kassaee, an undergraduate researcher and later a M.S. student (May, 2007). Other compounds have been contributed by undergraduate researchers in the Computational Materials Research Group, including Mark Hoffman (2007), Barrett Roden (2007), Opeoluwa Kolawole (2007).


single ring aromatic compounds
(benzene, toluene, xylenes)
double ring aromatic compounds
(naphthalene and methylated derivatives)
triple ring aromatic compounds
(phenanthrene, anthracene and methylated derivatives)
quadruple ring aromatic compounds
(pyrene and hydrogenated derivatives)

citations
  • Kassaee, M.H., Keffer, D.J., Steele, W.V., "A comparison between entropies of aromatic compounds from quantum mechanical calculations and experiment", J. Molecular Structure: THEOCHEM 800(1-3) 2007 p. 23-34.
  • Kassaee, M.H., Keffer, D.J., Steele, W.V., “Theoretical Calculation of Thermodynamic Properties of Naphthalene, Methylnaphthalenes and Dimethylnaphthalenes”, J. Chem. Eng. Data, 52(5) 2007 p. 1843-1850..
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