Synthesis, molecular structural investigations, thermal, linear and nonlinear optical properties of a chalcone containing thiophene moiety by experimental and computation method

• Published in: Chemical physics letters 2020-09, Vol.754, p.137680, Article 137680
• Main Authors: Naik, Vasant S., Pragasam, A., Jayanna, H.S., Vinitha, G.
• Format: Article
• Language: English
• Subjects: Chalcone; Density functional theory (DFT); Hyperpolarizabilty; Nonlinear optical materials; Z-scan technique
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2020.137680

[Display omitted] •The NLO active chalcone has been synthesised and optimised by DFT method.•The molecular structure has been confirmed by experimental and theoretical method.•The transparency, energy gap are determined by experimental and calculation method.•The thermal stability, FMOs, MEP and NBO of the chalcone are studied.•Third order NLO properties and optical limiting are determined by Z-scan method.•Dipole moment, polarizability and hyperpolarizability are compute theoretically. The chalcone (2E)-1-(3-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one (2M3B2SC) has been synthesised. The experimental and theoretical, IR and proton NMR spectrum have been used to confirm the structure. The absorption, transparency and optical energy gap of the molecule were experimentally determined and compare with computed TD-DFT values. The thermal stability, MEP, NBO and FMOs of the molecule have been studied. The third order NLO properties and optical limiting threshold value have been measured by Z-scan method. The dipole moment, polarizability and hyperpolarizabilty values were calculated by TDHF method. The computed, static first and second hyperpolarizabilty values are 17 and 67 times the reference urea respectively.