Vibrational spectroscopy and quantum chemical studies of 1,6,7,12,13,18-hexaazatrinaphthylene and related compounds |
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Authors: | Gordon Keith C David Gabrielle Walsh Timothy J |
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Affiliation: | University of Otago, Department of Chemistry, PO Box 56, Dunedin, New Zealand. kgordon@chemistry.otago.ac.nz |
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Abstract: | The spectral properties of 1,6,7,12,13,18-hexaazatrinaphthylene (HATN) and a number of related compounds are modeled using density functional theory, B3LYP. The calculations predict the frequencies with mean absolute deviation of 6 cm(-1) and there is little improvement on going to basis sets larger than 6-31 G(d). The substituent effects on the observed spectra are modeled effectively in both frequency shifts and relative intensities. The electronic properties may be predicted using TD-DFT and these are in very good agreement, in terms of transition energies and intensities, with the experimental data. |
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