Abstract

A. BRAVO, José  and  L. VILA, José. Density functional theory: computer-assisted study of ¹H and ¹³C NMR spectra of 4-Hydroxy-3-(3'-methyl-2'-butenyl) Acetophenone isolated from Senecio Graveolens and its microwave-assisted synthetic derívate, 4'-Hydroxy-3'-(3-Methyl-2-Butenyl) chalcone. Rev. Bol. Quim [online]. 2019, vol.36, n.3, pp.104-114. ISSN 0250-5460.

Abstract The spectral computer-assisted study of ¹H and ¹³C NMR chemical shifts (8), and some other molecular properties of 4-hydroxy-3-(3-methyl-2-butenyl)acetophenone 1 and 4'-hydroxy-3'-(3-methyl-2-butenyl)chalcone 2 was carried out by using the density functional theory. Compound 1 was isolated from Senecio graveolens and its synthetic derivative 2 obtained by microwave irradiation of 1 with benzaldehyde, as previously published by the authors. The calculations yielded reliable results that are in good correlation with the corresponding experimental data. This is a good basis for collaboration between experimental and quantum chemists. Following current trends in NMR data description for small molecules, for its human- and computer-accessible 2D correlation data computer reading and storing, we summarized the ID and 2D NMR experimental data of 1 and 2.

Keywords : NMR spectra; Spartan 19 software; Quantum chemistry; Chemical shifts.

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