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The ground-state geometries, absorption wavelengths, oscillation strengths for a series of some novel hetarylazoindole derivatives were studied with density functional theory (DFT) and timedependent density functional theory (TD-DFT). All calculations were carried out with Gaussian03 software package. A comparison of the computed and the experimental data revealed that the most appropriate functional and basis sets are B3LYP , 6-31G(d), 6-31G(d,p), and 6311G(d,p). An excellent agreement between the experimental and computed data for λmax determinations were observed.

Quantum chemical studies on the structures of some heterocyclic azo disperse dyes