title: Vibrational spectroscopy and quantum chemical studies of 1,6,7,12,13,18-hexaazatrinaphthylene and related compounds.
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.
authors.affiliation: University of Otago, Department of Chemistry, PO Box 56, Dunedin, New Zealand. kgordon@chemistry.otago.ac.nz
authors.forename: Keith C
authors.initials: KC
authors.lastname: Gordon
authors.forename: Gabrielle
authors.initials: G
authors.lastname: David
authors.forename: Timothy J
authors.initials: TJ
authors.lastname: Walsh
mesh_terms: D000042:Absorption; D018360:Crystallography, X-Ray; D006576:Heterocyclic Compounds, 4 or More Rings / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: D006576:Heterocyclic Compounds, 4 or More Rings