Synthesis, Crystal Structure and Spectral Characterization of (Z)-2,8-dibromo-9-(bromomethylene)-3,5,5-trimethyl-6,7,8,9-tetrahydro-5h-benzo [7] Annulene
Journal of molecular structure(2019)
摘要
A novel (Z)-2,8-dibromo-9-(bromomethylene)-3,5,5-trimethyl-6,7,8,9-tetrahydro-5H-benzo [7] annulene was synthesized by bromination with N-Bromosuccinimide (NBS) of Aryl-Himachalene. The product of this reaction was characterized by 13C NMR, 1H NMR, FT-IR spectroscopy and single crystal X-ray diffraction. In the solid state, the molecules are associated by Br⋯Br halogen bonds, C–H···π interactions and C–H⋯Br hydrogen bonds. The optimized structure parameters of the studied molecule was determined theoretically using density functional theory (DFT/B3LYP) method 6-31 + G(d, p) basis set, and compared with previously reported experimental findings. Calculated chemical shift values and vibrational wavenumbers showed good agreement with the experimental data. The electronic properties, such as HOMO and LUMO energies, and molecular electrostatic potential (MEP) are also performed.
更多查看译文
关键词
Sesquiterpene,Aryl-himachalene,Bromination,DFT calculation,X-ray diffraction
AI 理解论文
溯源树
样例
![](https://originalfileserver.aminer.cn/sys/aminer/pubs/mrt_preview.jpeg)
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要