Synthesis, crystal structure, Hirshfeld surface analyses, and DFT studies of (S)-2-(3,5-di‑tert‑butyl‑4-hydroxyphenyl)-3,3-diethoxy-1-phenylpropan-1-one

Abstract

An important finding is that the ketalization of 2‑bromo-3-(3,5-di‑tert‑butyl‑4-hydroxyphenyl)-1-phenylprop-2-en-1-one in the presence of amine has been presented. The structure of obtained 2-(3,5-di‑tert‑butyl‑4-hydroxyphenyl)-3,3-diethoxy-1-phenylpropan-1-one is fully characterized by IR, MS, 1H, 13C NMR spectrometry, as well as X-ray diffractometry. Experimental spectrum values of the molecule were compared with experimental data. Optimized structures of the molecule were obtained on the B3LYP, HF, M062X methods and 6–31++G(d,p) basis set. Additionally, Hirshfeld surface analyses was performed in order to obtain information about the interactions in the crystal packing.