Crystal structure, FT-Raman and FTIR spectra and DFT calculations of chalcone (2E)-1-(4-aminophenyl)-3-(furan-2-yl)prop-2-en-1-one monohydrate

In this work we present a study of the structural and vibrational properties of the chalcone (2E)-1-(4-aminophenyl)-3-(furan-2-yl)prop-2-en-1-one monohydrate, C13H11O2N·H2O, a strong candidate for fluorescent probes, luminescent materials and optoelectronic devices. The crystalline structure of this chalcone monohydrate was determined at 273 K using single-crystal X-ray diffraction. The Attenuated Total Reflection Fourier Transform Infrared (ATR-FTIR) and Fourier Transform-Raman (FT-Raman) spectra of the crystal were recorded at room temperature in the regions 600–4000 cm−1 and 40–4000 cm−1, respectively. Vibrational wavenumbers were predicted using Density Functional Theory (DFT) calculations with B3LYP exchange-correlation functional with the B3LYP functional and 6-31G(d) basis set. A comparison with experimental spectra using a hydrated model allowed us to assign all of the normal modes of this crystal. Additionally, we report the UV–Vis spectra and the Hirshfeld surface analysis of the AFPO crystal. [Display omitted] •A chalcone with potential application in fluorescent probes, luminescent materials and optoelectronic devices was synthesized.•Its crystalline structure was determined using single-crystal X-ray diffraction.•It was characterized by ATR-FTIR and FT-Raman spectroscopies.•DFT calculations were used to elucidate the vibrational wavenumber assignments.•Hirshfeld Surface and FMO analysis were conducted.