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The equilibrium structures of Y- and Z-dibenzotetraazapentalene and some pyridyl derivatives were fully optimized by the density functional method B3LYP/6-31+G(d,p). For all the molecules, the results predict a fully conjugated planar geometry. The NMR 13 C chemical shifts were recorded and analyzed by means of ab initio continuous set of gauge transformations calculations performed with the...
Extended basis set configuration interaction calculations on the excited state (C '2 Δ) and several C '2 Δ-X 2 Π r transition bands of phosphorus monoxide have been performed. A variety of molecular properties are reported including: (i) spectroscopic constants; (ii) vibrational energies of the C '2 Δ-state, transition band energies of several...
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