In this study, a novel trans-(1E,2E)-benzil-O,O-dimethylsulfonyl dioxime (BDMDO) monomer was prepared via a one-step dehydrochlorination reaction. BDMDO was characterized by ¹H and ¹³C 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 a trans-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. The cis–trans isomerization 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 experimental ¹H and ¹³C NMR, UV–Vis, and FT-IR spectral data. The thermogravimetric/derivative thermogravimetric behavior of BDMDO was determined experimentally under an open-room atmosphere.

在这项研究中，一种新型的反式-（1 E，2 E）-苯并-O，O-二甲基磺酰基二肟（BDMDO）单体是通过一步脱氯化氢反应制备的。BDMDO的特征在于¹ H和¹³ C NMR，UV-Vis和FT-IR光谱，CHN元素分析，质谱，能量色散X射线光谱和TGA。根据X射线衍射数据，将BDMDO晶体结构解析为反式-异构体二肟。晶格结构通过两种类型的H键和足够数量的有趣的非共价超分子相互作用（例如C H⋯H）来稳定C键。进行分子静电势测量和Hirschfeld表面分析以了解这些相互作用模式。通过密度泛函理论计算了BDMDO中的顺式-反式异构化以及结构，振动，NMR，最高占据分子轨道/最低未占据分子轨道带隙，态密度和电子性质，然后与可用的实验¹ H进行了比较和¹³ C NMR，UV-Vis和FT-IR光谱数据。BDMDO的热重/导数热重行为是在开放式大气下通过实验确定的。