Research Article
Effect of Initial Orientation on the Laser-Induced Cycloaddition Reaction of Benzene and Ethylene
Table 1
Energies and geometries of both synchronous and synchronous [2 + 2] photocycloaddition reactions.
| Structure | Energy/eV | C1–C7/Å
| C2–C8/Å
|
C2–C1–C7–C8/° |
| (syn) | 0 | 3.49 | 3.61 | 38.2 | (asyn) | 0.07 | 3.22 | 3.42 | −23.6 | FC (syn) | 4.98 | — | — | — | FC (asyn) | 4.99 | — | — | — | CI (syn) | 5.76 | 2.10 | 2.06 | 15.2 | CI (asyn) | 4.77 | 1.56 | 2.66 | −38.8 |
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