The ground and electronically excited singlet states of tetrahydrocannabinol have been studied theoretically using density functional and time-dependent density functional methods. The vertical excitation energies, the equilibrium geometries as well as the adiabatic excitation energies have been determined. Opening of the six-membered ring between the oxygen and carbon atoms has been considered as photochemical reaction path. This mechanism leads to a typical excited-state intramolecular hydrogen-transfer process and produces low-lying S0-S1 intersection (possible conical intersection, CI) which provides a channel for effective radiationless deactivation of the electronically excited state.
- Conical intersections
- Ground and excited electronic states
- Radiationless decay
ASJC Scopus subject areas
- Physical and Theoretical Chemistry