Design, synthesis and characterization of organic second-order nonlinear optical crystal materials DOBS

Recent advance of the organic nonlinear optical (NLO) crystals on the design, synthesis and character-ization of 2-(3,4-Dimethoxystyryl)-3-methylbenzothiazolium-benzenesulfonate (DOBS) is reported. It is found that crystal belongs to the triclinic system, with the space group P1. The second harmonic gen-eration efficiency is 1.8 times higher than the standard KDP. Based on density functional theory (DFT), the maximum first-order hyperpolarizability of DOBS molecule is obtained by Gaussian calculation beta max is 107.7 x 10- 30 esu. The molecular surface electrostatic potential, HOMO-LUMO orbital, ELF/LOL, Hole-electron, Hirshfeld surface and 2-D fingerprint were analyzed. The thermal stability analysis shows that DOBS crystal has a high melting point of 251 degrees C. In addition, UV-Vis-NIR spectra, dielectric properties and fluorescence were investigated.(c) 2023 Elsevier B.V. All rights reserved.

Automated summary

This study reports the recent advances in the design, synthesis, and characterization of organic nonlinear optical (NLO) crystals of 2-(3,4-Dimethoxystyryl)-3-methylbenzothiazolium-benzenesulfonate (DOBS). Results showed that the crystal belongs to the triclinic system, with the space group P1. The second harmonic generation efficiency of DOBS was found to be 1.8 times higher than the standard KDP. Density functional theory (DFT) calculations revealed a maximum first-order hyperpolarizability of DOBS molecule to be 107.7 x 10-30 esu. Analysis of molecular surface electrostatic potential, HOMO-LUMO orbital, ELF/LOL, Hole-electron, Hirshfeld surface, and 2-D fingerprint were performed. Thermal stability analysis indicated that DOBS crystal has a high melting point of 251 degrees C. Furthermore, UV-Vis-NIR spectra, dielectric properties, and fluorescence were investigated.