Synthesis, molecular structure, FT-IR, FT-Raman and XRD spectroscopic investigations of (E)-1-(5-((4-bromophenyl)diazenyl)-2- hydroxyphenyl)ethanone: A comparative DFT study

•The (E)-2-acethyl-4-(4-bromophenyldiazenyl) phenol was synthesized and analysed by different spectroscopic methods.•Experimental values and theoretical calculations for this compound were compared with each other.•These results were observed to approximately consistent with each other.•This compound has strong intramolecular O–H … O hydrogen bonds and π–π stacking.

The (E)-2-acethyl-4-(4-bromophenyldiazenyl) phenol compound was synthesized and analysed by elemental analysis, single-crystal X-ray diffraction (XRD), FT-IR and FT-Raman spectroscopies. Furthermore, vibrational spectra of this compound have been assigned by using scaled quantum mechanical force field approximation from density functional method (B3LYP) with 6-31G(d) basis set. A well-agreement has been attained between the calculated and observed spectra. Moreover, NBO analysis indicates there are strong conjugate interactions inside the molecule. Apart from this, the single-crystal structure from X-ray study has showed that this compound has a strong intramolecular O–H … O hydrogen bond and π−ππ−π stacking.

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