Excited electronic states of 2-ethylamino-(3 or 5-methyl)-4-nitropyridine

Add time:08/01/2019    Source:sciencedirect.com

Electronic absorption spectra of 2-ethylamino-3-methyl-4-nitropyridine and 2-ethylamino-5-methyl-4-nitropyridine in the solid state and ethyl alcohol solution have been measured at room temperature. Their luminescence spectra and life times have been recorded at room and liquid helium temperatures. The energy sequence of the singlet and triplet states has been calculated for optimised geometries of both molecules and compared to the experimental values. The usefulness of the semi-empirical ZINDO as well as ab initio with DFT with B3LYP and MPW1PW91 density functionals within the 6-31G and Huzinaga basis set have been analysed.

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