Photophysical and TDDFT investigation for (E, E)-2, 5-bis [2-(4-(dimethylamino)phenyl) ethenyl]pyrazine (BDPEP) laser dye in restricted matrices

• Published in: Journal of molecular structure 2020-10, Vol.1217, p.128403, Article 128403
• Main Authors: Sakr, Mahmoud A.S., Abdel Gawad, Sayed A., El-Daly, Samy A., Abou Kana, Maram T.H., Ebeid, El-Zeiny M.
• Format: Article
• Language: English
• Subjects: Copolymer; Energy transfer; HOMO-LUMO energy gap (Eg) and DFT; Quantum dots (QDs); Sol-gel
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2020.128403

The Photophysical parameters such as fluorescence quantum yield (Φf), oscillator strength (f), radiative decay rate constant (kr), change of dipole moment from ground to excited state (μ12), gain coefficient and lasing efficiency of the probe molecule in both silica and copolymer hosts are determined. The optical parameters of the probe dye in sol-gel matrix are compared to copolymer host. The time dependent density function theory (TDDFT) calculations were carried out at M06-2X/6-31G++ (d, p) level. The theoretical absorption and emission spectra of the BDPEP compound in sol-gel matrix are calculated using TDDFT and compared to experimental results. Also, the effect of cadmium sulfide (CdS) quantum dots (QDs) on fluorescence intensities of the BDPEP in sol-gel host is investigated. The effect of sol-gel matrix on HOMO-LUMO energy gap (Eg) and dipole moment (μ) of the (E, E)-2, 5-bis [2-(4-(dimethylamino)phenyl) ethenyl]pyrazine (BDPEP) molecule are also investigated using M06-2X density function. [Display omitted] •Synthesis of laser dyes and quantum dots (QDs).•Loading of sol-gel matrix with laser dyes and QDs.•Studying photo stability, laser properties and efficiencies of caged dyes.•Theoretical calculation for [BDPEP/sol-gel] complex using DFT method.•Comparing theoretical calculation for [BDPEP/sol-gel] complex with experimental results.