Fig. 7: Potential energy profiles along the S1 surface leading to the S1/S0 MECIs, performed at the SCS-MP2/SCS-ADC(2)/cc-pVDZ level. | Communications Chemistry

Fig. 7: Potential energy profiles along the S1 surface leading to the S1/S0 MECIs, performed at the SCS-MP2/SCS-ADC(2)/cc-pVDZ level.

From: Excited state dynamics of azanaphthalenes reveal opportunities for the rational design of photoactive molecules

Fig. 7

These profiles have been computed using linear interpolation in internal coordinates (LIIC) between excited-state minima, the connecting transition states, and S1/S0 MECIs except between the S1 (1nπ*) minimum and TS5, TS6, TS10 and TS11, in quinazoline, 1,6-naphthyridine and 1,8-naphthyridine respectively, where minimum energy pathway (MEP) calculations were performed. The S1 minima are denoted by their dominant electronic character (1ππ* and 1nπ*). Additionally, the approximate locations of the S1/T2 MECPs are indicated by grey arrows, with their relative energies compared to the nearest S1 minimum and spin–orbit coupling (SOC) values given in purple.

Back to article page