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Structural and Spectroscopic Properties of 2- Bromoacetylnaphthalene: Experimental and Computational (DFT) Analysis

Acetylnaphthalene derivatives are often used as precursors inorganic syntheses, among other in design of fluorescentsensors, where carbonyl group acts as potential binding siteand naphthalene as signaling fluorescent moiety. Nevertheless, available structural and spectral data concerning the titlecompound is scarce. Herein the relationship between structureand spectral properties of 2-(brom oacetyl)naphthalene wasstudied. The detailed insight into its structural characteristicswas obtained by geometry optimization, potential energysurface scans, and natural bond orbital population analysis, using Hartree-Fock and density functional calculations (DFT).Experimental1H and13CNMR, infrared (IR), Raman, ultraviolet(UV), and fluorescence spectra were examined in detail, andcompared to corresponding theoretically obtained spectra.Computational studies complemented the experimental ones, provided additional information, helped elucidate the origin ofspectral details, and eased the interpretation of spectra. Theobtained structural and spectral data contribute to betterunderstanding of reactivity of this type of compounds.

acetylnaphthalene ; DFT ; NMR spectroscopy ; structure elucidation ; vibrational spectroscopy

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