1. Synthesis, Crystal Structure, and DFT Study of Tricyclo[4.3.1.03,7]decane Scaffold.
- Author
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Fang, Y., Zhang, R.-L., Long, T., Zhou, Z.-X., and He, S.-Z.
- Subjects
- *
CRYSTAL structure , *FRONTIER orbitals , *MOLECULAR crystals , *MOLECULAR structure , *DIELS-Alder reaction , *DENSITY functional theory - Abstract
Tricyclo[4.3.1.03,7]decane is also known as isotwistane, which is commonly found in the structures of natural products. This work accomplished the synthesis of this scaffold through 7 steps, including pivotal Diels–Alder and Conia-ene reactions. The optimized molecular crystal structure data obtained from density functional theory (DFT) calculation aligned with the actual values from X-ray diffraction. Building upon this, molecular electrostatic potential (MEP) and frontier molecular orbital (FMOs) analyses were performed, elucidating the relevant physicochemical properties of this framework for the first time. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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