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

Mahmoud A S Sakr,Maram T H Abou Kana,Samy A El-Daly,Sayed A Abdel Gawad,El-Zeiny M Ebeid

doi:10.1007/s00894-021-04876-0

Abstract

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.

Highlights

In our previous work, some photophysical parameters, laser performance, quantum dot photosensitization, and time-dependent density functional theory (TDDFT) of (E, E)-2,5-bis [2-(4-(dimethylamino)phenyl) ethenyl] pyrazine (BDPEP) molecular structure via applying sol–gel and copolymer matrices are studied [1]
The electronic absorption spectrum of the studied molecular structure in sol–gel and copolymer matrices consists of mainly one peak appearing at 374 and 409 nm, respectively
The optimal density functional and the dependence of the basis sets for BDP molecular structure are investigated in two steps; the results are presented in Figs. 7 and 8

Summary

Introduction

Some photophysical parameters, laser performance, quantum dot photosensitization, and TDDFT of (E, E)-2,5-bis [2-(4-(dimethylamino)phenyl) ethenyl] pyrazine (BDPEP) molecular structure via applying sol–gel and copolymer matrices are studied [1]. In solid-state dye lasers (SDDL) [16], the dye is interacted with matrix through hydrogen bonds among the dye and hydroxyls. This allows the dye to be adsorbed on the surface of the matrix, thereby preventing the dye bimolecular reactions and upgrading the dye thermal and environmental stability [17, 18]

Methods

Results

Conclusion