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外文期刊>Journal of King Saud University
>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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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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机译：反 - （ 1 e ，2 e ） - 苯并 - o ， o -dimethylsulfonyl Dioxime：顺式反式异构化，DFT和TD-DFT调查
In 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.
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