Ab initio molecular dynamics (AIMD) simulations of psoralen, 5-MOP, and 8-MOP in the T1 state were carried out. A remarkable difference was found in the AIMD simulation of 8-MOP. By comparing with the results of psoralen and 5-MOP, the geometrical relaxation of 8-MOP in the T1 state leads to a crossing between the S0 and T1 states. The reactivity of 8-MOP in the T1 state was also shown to be different from other species.
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry