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 631++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.
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| 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 |