Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1237279 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2009 | 5 Pages |
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 6Â cmâ1 and there is little improvement on going to basis sets larger than 6-31G(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.
Related Topics
Physical Sciences and Engineering
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Authors
Keith C. Gordon, Gabrielle David, Timothy J. Walsh,