Electronic spectral study of 2,5-Dimethoxy-4-nitroaniline by Density Functional Theory
Keywords:
Ultraviolet spectrum, 2,5-Dimethoxy-4-nitroaniline, HOMO, LUMO, Hartree-Fock, Density functional theoryAbstract
In the present work, the ultraviolet spectral study of 2,5-Dimethoxy-4-nitroaniline has been carried out experimentally and theoretically in acetone, ethanol and methanol in the range of 200-500 nm in the solution phase. Predicted electronic absorption spectra from time-dependent density functional theory (TD-DFT) calculation have been analysed and compared with the experimental UV visible spectrum. The effects of amino, methoxy and nitro group substitution in benzene ring have been analysed. The electronic properties such as excitation energy, absorption wavelength λmax, oscillator strength (f) and energy of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) are calculated by Hartree-Fock (HF) and time-dependent density functional theory (TD-DFT).
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