Crystal structure, physico-chemical and third order nonlinear traits of the novel (2E)-1-(3,4-dimethoxyphenyl)-3-(4-propoxyphenyl) prop-2-en-1-one (DMPP) chalcone single crystal

• Published in: Journal of solid state chemistry 2021-10, Vol.302, p.122382, Article 122382
• Main Authors: Clara, T. Hannah, Jonathan, D. Reuben, Ragu, R., NizamMohideen, M., Prasana, Johanan Christian
• Format: Article
• Language: English
• Subjects: Chalcone derivatives; Molecular hyperpolarizability; Thermal analysis; Z – Scan study
• ISSN: 0022-4596; 1095-726X
• DOI: 10.1016/j.jssc.2021.122382

Optically highly versatile novel third-order organic nonlinear single crystals of (2E)-1-(3,4-dimethoxyphenyl)-3-(4propoxyphenyl)prop-2-en-1-one (DMPP) which adapts to orthorhombic Pbca space group is crystallized by slow evaporation growth technique. Fourier transform infrared analysis affirms the presence of various functional groups in DMPP. Transparency and lower cut-off wavelength of the crystal were obtained using linear optical properties. The thermal stability without any weight loss is up to 220°C. The molecular structure of DMPP was confirmed by 1H NMR and 13C NMR analysis. From the electrical conductivity studies, the suitability of DMPP chalcone for device fabrication with a very low activation energy value of 0.04 ​at 1 ​MHz and conductivity value of 10−4 ​S/m was observed for the first time. Further B3LYP/6-31G++ level has been used to obtain static first-order and second order hyperpolarizability parameters. The calculated value of first-order hyperpolarizability was calculated to be 96 times better than that of standard urea and several orders better compared to other 3,4 dimethoxy derivatives. The experimental third order nonlinear measurements were done by continuous-wave (cw) 632.8 ​nm laser. From the Z-scan measurements, the calculated imaginary and real third-order nonlinear optical susceptibility are of the order of 10−5 e.s.u. The experimental and computational results disclose that DMPP is a novel third-order optically active single crystal and a noteworthy material for nonlinear optical applications. [Display omitted] •Synthesis of novel third order nonlinear optical DMPP single crystal has been carried out by employing slow evaporation solution growth technique which crystallizes into orthorhombic system with Pcba space group.•The optical bandgap of DMPP single crystal is 3.2 eV and the material is thermally stable upto 220 ​°C.•The less influence of dielectric constant and activation energy enhances the optical nature of DMPP which in turn makes it suitable for device fabrications.•Theoretical and experimental calculations in the NLO property have been done on DMPP to study the response of first order and second order polarizabilities.