Synthesis, Hirshfeld Surfaces and Characterization of Diethanolaminium 3,5-dinitrosalicylate single crystal for NLO application

IF 4.4 2区物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Results in Physics Pub Date : 2025-01-01 DOI:10.1016/j.rinp.2024.108077

B Shanmuga Priya, D. Rajan Babu

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Abstract

A novel organic Diethanolaminium 3,5-dinitrosalicylate was obtained at room temperature from an equimolar solute concentration in Millipore water. The resulting crystal crystallized in the Triclinic P −1 system. Examining the Hirshfeld Surfaces confirms the presence of π-π stacking in the molecule. The 2D fingerprint plots obtained by the analysis of HS provide information regarding various interactions contributing to crystal packing. A review of the spectrum produced by FTIR spectroscopy was conducted to analyze the frequencies associated with functional groups. NMR studies detected the different Carbon and Hydrogen atoms in distinct chemical environments. The optical studies suggest that the obtained crystal shows low absorption in the 450––750 nm region with 2.55 eV corresponding to direct bandgap. The crystal’s refractive index is calculated as 1.693. A high HOMO-LUMO gap value indicates stability and less reactivity of the material. The synthesized material decomposes above 205 °C. The analysis of Z-Scan revealed that the third-order susceptibility was 3.726 × 10^-8 esu. The Z-Scan analysis reveals the Reverse Saturable Absorption and self-defocusing behavior of DANS.

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来源期刊

Results in Physics MATERIALS SCIENCE, MULTIDISCIPLINARYPHYSIC-PHYSICS, MULTIDISCIPLINARY

CiteScore

8.70

自引率

9.40%

发文量

754

审稿时长

50 days

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