Investigation on the performance of PCM/TD-DFT functionals (standard pure, hybrid and long-range corrected) in simulating the absorption and emission spectra of 1-(2,5-dimethylfuran-3-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one dye in different solvents

• Published in: Journal of molecular structure Vol. 1164; pp. 289 - 296
• Main Author: Wazzan, Nuha A.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.07.2018
• Subjects: Absorption and emission spectra; Chalcone; PCM-LR; TD-DFT calculations; Absorption and emission spectra; Chalcone; TD-DFT calculations; PCM-LR
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2018.03.075

The question investigated in this study is which functional/s of the twelve tested density functionals in combination with PCM-LR can reproduce the absorption and emission spectra of DFTP dye in three solvents with different polarity. DFTP is an abbreviation of 1-(2,5-dimethylfuran-3-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one, and it is with D-π-A structure. The twelve functionals range from standard pure to hybrid and long-range corrected functionals. The simulation of the experimental data included the ability to reproduce the maximum wavelength/transition energy of the absorption and emission spectra as well as the Stokes shift in CCL4, ethanol and DMSO solvents. The geometrical parameters and dipole moments of the ground and first excited singlet states were compared and discussed too. The PBE0 functional appears as the best one in reproducing the absorption, emission and Stokes shifts. •Simulation of absorption, emission and Stokes shifts of DFTP were carried out.•Twelve TDDFT functionals with different % HF exchange were applied.•PCM-LR model simulated the effect of three solvents with different polarity.•The simulation of the emission is better than absorption spectra.•PBE0 functional appears as the best one.