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

Khalilov, Əli; Cisterna, Jonathan; Cardenas, Alejandro; TÜZÜN, BURAK; ERKAN, SULTAN; V. Gurbanov, Atash; Brito, Ivan

doi:10.1016/j.molstruc.2024.138652

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

istinad üçün kopyala

Khalilov A. N., Cisterna J., Cardenas A., TÜZÜN B., ERKAN S., V. Gurbanov A., ...daha çox

JOURNAL OF MOLECULAR STRUCTURE, vol.1313, 2024 (SCI-Expanded)

Nəşrin Növü: Article / Article
Cild: 1313
Nəşr tarixi: 2024
Doi nömrəsi: 10.1016/j.molstruc.2024.138652
jurnalın adı: JOURNAL OF MOLECULAR STRUCTURE
Jurnalın baxıldığı indekslər: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Chimica, Compendex, INSPEC
Adres: Bəli

Qısa məlumat

An important finding is that the ketalization of 2-bromo-3-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-phenylprop-2en-1-one in the presence of amine has been presented. The structure of obtained 2-(3,5-di-tert-butyl-4hydroxyphenyl)-3,3-diethoxy-1-phenylpropan-1-one is fully characterized by IR, MS, 1 H, 13 C 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.