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4-methoxy-N-(2-methyl-5-nitrophenyl) benzamide (4MNMNPB) was synthesized by benzoylation method. 4MNMNPB is grown slowly evaporation technique DMSO as solvent and grown at ambient temperature. The molecular geometry of the 4MNMNPB molecule was optimized using DFT with the B3LYP/6-311++G (d, p) basis group and theoretical assessments were provided. The optical transmittance was measured within the 350–1000 nm regions and was found to be in good agreement with optical applications. The structural identification was performed by single crystal XRD, 1H-NMR and 13C-NMR spectra investigations. TGA/DTA was used to confirm the crystal's thermal stability. Kurtz-Perry powder approach has applied to determine the relative SHG efficiency. [ABSTRACT FROM AUTHOR]

The supramolecular assembly of 1-hydroxy-2-naphthoic acid (1H2NA) with β-CD has been investigated by UV-visible and fluorescence spectroscopy. The stoichiometry and binding constant of inclusion complex was estimated using the Benesi–Hildebrand plot derived from the excitation and emission spectral data at 303 K. The estimated ΔG indicated that the inclusion is an exergonic and spontaneous process. The mechanism of complexation was investigated and confirmed by FTIR spectroscopy, semiempirical, and molecular docking studies. During the investigation of complexation, significant increase in the fluorescence intensity for the variation of β-CD concentration was observed. Based on this phenomena the chemosensory power of 1H2NA: β-CD complex was investigated thoroughly for various metal ions and we found the emission of complex showed a drastic increase in the intensity for Cr3+and the fluorescence intensity enhanced to >50 out of all the metal ions studied. The order of change of fluorescence intensities found to be, Cr3+> Se4+> Ni2+> K+> Th4+> Ca2+, Ti4+> Al3+> Ce4+> Mg2+> Ag+> Na+> Fe3+. Selectivity and sensitivity analysis showed remarkable selectivity in sensing Cr3+with the LOD of 0.3 × 10−4M and LOQ of 0.9 × 10−4M. [ABSTRACT FROM AUTHOR]