Molecular structure, frontier molecular orbital and spectral analysis of dimethylamino chalcones efficient lasing dyes

Add time:07/21/2019    Source:sciencedirect.com

This work presents an experimental and computational comparison study of the structural, HOMO-LUMO transitions and spectral properties of three dimethylamino chalcones of 1-(4-substituted-phenyl)-3-(4- N, N dimethyl aminophenyl)-2-propen-1-one. The substituted are nitro (Ca), amino (Cb) and hydrogen (Cc). The optical transmittance spectra of these compounds were recorded to evaluate the energy band gaps. The compounds showed a maximum transmittance at a thickness of 95 nm were 93%, 88% and 90%, for Ca, Cb and Cc, respectively. The corresponding energy gap was decreased substantially by the addition of the nitro group (Ca) to be 2.81 eV. In contrast, the addition of the amino group (Cb) increased the energy gap to 3.56 eV. This is regard to the compound Cc which has an energy gap of 3.45eV. The theoretical calculations results were completely identical with the experimental results. In addition, the molecular orbitals, HOMO-LUMO transitions, dipole moment, and electron charges distribution were calculated using Density functional theory (DFT) and discussed.

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