研究目的
Investigating the performance of time-dependent density functional theory on the twisted intramolecular charge transfer state of emerging visible light photoswitches, specifically hemithioindigo dyes (HTIs).
研究成果
A combination of M06 and M062X functionals is recommended for investigating systems with multiple excited-state minima. The formation of either the LE or TICT state is controlled by the direction of C2eC3 bond rotation. The emission of HTIs Z4, Z5, and Z7 comes from LE states, while that of HTIs Z1 and Z2 comes from both LE and TICT states.
研究不足
The exact exchange-correlation (XC) functional is unknown, leading to systematic errors with approximate functionals. Local functionals overestimate the stability of CT state due to delocalization errors. A single functional can only locate one excited-state minimum, making it incompetent to investigate systems with multiple excited-state relaxation paths.
