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

Khalilov, Ali N.; Cisterna, Jonathan; Cardenas, Alejandro; Tuzun, Burak; Erkan, Sultan; V. Gurbanov, Atash; Brito, Ivan

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. © 2024 Elsevier B.V.

Más información

Título según WOS: 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
Título según SCOPUS: 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
Título de la Revista: Journal of Molecular Structure
Volumen: 1313
Editorial: Elsevier B.V.
Fecha de publicación: 2024
Idioma: English
DOI:

10.1016/j.molstruc.2024.138652

Notas: ISI, SCOPUS