Shining light on chalcone compounds: A comprehensive exploration through optical and thermal studies

Two new Methoxynaphthyl chalcone derivatives, (E)-1-(6-methoxy-naphthalen-2-yl)-3-(5-Methyl-furan-2-yl)-propenone(MMP)&(E)-3-(2,4-Dimethoxy-phenyl)-1-(Methoxynapthalen-2-yl)-propenone (DMP), have been synthesized and crystallized. The crystal structures were determined using the single-crystal XRD method. The MMP and DMP crystallize in the triclinic space group P-1, and monoclinic space group P21/c respectively. The structures were confirmed by experimental and theoretical FTIR, Raman, and NMR spectra. Based on the observed thermal conductivity values meeting the required laser damage threshold, this analysis suggests that the prepared materials are promising for NLO applications. HOMO-LUMO energy gap, global chemical reactivity descriptors (GCRD), molecular electrostatic potentials (MEP), and electric dipole moment, polarizability, and hyperpolarizability, were calculated theoretically (DFT). The third-order NLO parameters such as nonlinear absorption coefficient (β = ∼10−4 cm/W), nonlinear refractive index (n2 = ∼10−9cm2/W), and third-order NLO susceptibility (χ (3) = ∼10−7 esu) have been determined through the analysis of continuous wave (CW) laser (532 nm) Z-scan experimental data. The results suggest that these two chalcones with methoxy naphthyl moiety can potentially be used as materials for optical device applications. [Display omitted] •Two novel chalcones MMP and DMP were synthesized.•The crystal structures were determined using Single-crystal XRD.•Molecular and Theoretical properties were calculated.•The Thermal properties were measured over a range of temperatures.•Nonlinear optical (NLO) characteristics were obtained.