Laser performance and investigation of the optimal density functional and the dependence of the basis sets for (E, E)-2,5-bis (3,4-dimethoxystyryl) pyrazine (BDP) molecule.

Autor: Sakr, Mahmoud A. S., Gawad, Sayed A. Abdel, El-Daly, Samy A., Kana, Maram T. H. Abou, Ebeid, El-Zeiny M.
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Zdroj: Journal of Molecular Modeling; Sep2021, Vol. 27 Issue 9, p1-10, 10p
Abstrakt: This manuscript includes some photophysical parameters and some optical properties such as absorption and emission spectra of the (E, E)-2,5-bis (3,4-dimethoxystyryl) pyrazine (BDP) by applying sol–gel and copolymer matrices. The BDP molecular structure is incorporated in sol–gel matrix and copolymer of methyl methacrylate (MMA) and 2-hydroxyethyl methacrylate (HEMA). In case of sol–gel matrix, the BDP molecular structure has higher quantum yield in addition to photostability maxima. The laser behavior of this molecular structure containing sol–gel matrix is good senior compared to copolymer one via using diode laser (450 nm) as pumping laser of power 160 mW. Also, the fluorescence profile of the BDP molecular structure is sensitized via using cadmium sulfide (CdS) quantum dots (QDs) by applying sol–gel host. The optimized structure of the BDP molecule is obtained via applying B3LYP/6-31G(d) level of theory. The electronic absorption and emission spectra of the BDP molecular structure in ethanol solvent were calculated using time-dependent density functional theory (TDDFT) at CAM-B3LYP/6-31G + + (d, p) level. The obtained theoretical results were compared to experimental ones. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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