文章基本信息

标题：Synthesis, physicochemical, thermal, XDR/HSA-interactions of Trans-(1 E,2 E)-Benzil- O, O-dimethylsulfonyl dioxime: Cis-trans isomerization, DFT and TD-DFT investigation
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作者：Nabil Al-Zaqri ; Ali Alsalme ; Fahad Alharthi 等
期刊名称：Journal of King Saud University - Science
印刷版ISSN：1018-3647
出版年度：2021
卷号：33
期号：2
页码：1-9
DOI：10.1016/j.jksus.2020.101298
语种：English
出版社：Elsevier
摘要：AbstractIn this study, a noveltrans-(1E,2E)-benzil-O,O-dimethylsulfonyl dioxime (BDMDO) monomer was preparedviaa one-step dehydrochlorination reaction. BDMDO was characterized by1H and13C NMR, UV–Vis, and FT-IR spectroscopies, CHN elemental analysis, mass spectrometry, energy-dispersive X-ray spectroscopy, and TGA. According to the X-ray diffraction data, the BDMDO crystal structure was solved as atrans-isomer dioxime. The lattice structure was stabilized by two types of H-bonds and a sufficient number of interesting non-covalent supramolecular interactions such as the CH⋯HC bonds. Molecular electrostatic potential measurements and Hirschfeld surface analysis were performed to understand these interaction modes. Thecis–transisomerization in BDMDO as well as the structural, vibrational, NMR, highest occupied molecular orbital/lowest unoccupied molecular orbital bandgap, density of states, and electronic properties were computed by the density functional theory and subsequently compared with available experimental1H and13C NMR, UV–Vis, and FT-IR spectral data. The thermogravimetric/derivative thermogravimetric behavior of BDMDO was determined experimentally under an open-room atmosphere.
关键词：Dioxime;XRD;HSA;MEP;NMR