Synthesis, Crystal Structure, and DFT Study of Tricyclo[4.3.1.0^3,7]decane Scaffold

Tricyclo[4.3.1.0^3,7]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.