Further, the quantum mechanics calculations implemented at the B3LYP/6–311+G(d)* level of the theory indicate that the supramolecular arrangement was stabilized by C–H⋯O and edge-to-face C–H⋯π interactions. Aiming to obtain a synthetic chalcone derivative with high larvicidal activity, herein, a bromochalcone derivative, namely (E)-3-(4-butylphenyl)-1-(4-bromophenyl)-prop-2-en-1-one (BBP), was designed, synthesized and extensively characterized by 1H- and 13C- nuclear magnetic resonance (NMR), infrared (IR), Raman spectroscopy, mass spectrometry (MS), ultraviolet–visible spectroscopy (UV-Vis), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), and X-ray diffraction. The thermal study reveals that the thermal stability of the crystal is good.Ĭhalcones belong to the flavonoids family and are natural compounds which show promising larvicidal property against Aedes aegypti larvae. This indicates that the crystal is hard and is suitable for device appli-cation. The micro hardness test was carried out and the work hardening coefficient value (n) of the crystal was found to be 1.48. Single crystal XRD study shows that the compound crystallizes in the monoclinic system with a space group Cc. The Kurtz powder second harmonic generation (SHG) test shows that the MPTCPP is NLO active and its SHG efficiency is three times that of urea. The UV–Visible spectrum study reveals that the crystal is transparent in the entire visible region and the absorption is observed at 364 nm. The single crystals were grown using slow evaporation solution growth tech-nique. 1 H NMR spectra was recorded to identify the various functional groups present in the compound and con-firm the chemical structure. A b s t r a c t Organic compound (E)-1-(4-methoxyphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one with molecular formula C 16 H 11 Cl 3 O 2 was synthesized using Claisen–Schmidt condensation reaction method.
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