Theoretically Predicted New Multicyclic Compound by Stilbene Dimer

摘要

Host molecules with a cavity or scaffold with a limited space have been utilized for photodimerization of trans-stilbene dimer with [2 + 2] cycloaddition. The degrees of freedom of the molecules inside the cavity are generally constrained. The cycloaddition reaction of trans-stilbene dimer was investigated for variously constrained with inter-stilbene distances and torsional angles by ab-initio calculations at MP2/6-31G~* level of theory. In a very short inter-stilbene distance, a new multicyclic compound (P1) was obtained, while [2 + 2] cycloaddition product (P2) was obtained from a wide range of geometries. Both inter-stilbene distance and torsional angle play a pivotal role in determining which product (P1 or P2) could be obtained from the cycloaddition reaction of trans-stilbene dimer.