Solvatofluorochromism and twisted intramolecular charge-transfer state of the nile red dye

• Published in: International journal of quantum chemistry Vol. 112; no. 18; pp. 3059 - 3067
• Main Authors: Ya. Freidzon, Alexandra, Safonov, Andrei A., Bagaturyants, Alexander A., Alfimov, Michael V.
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 15.09.2012
• Subjects: fluorescence solvatochromism; Nile Red dye; SMD solvation model; TDDFT; twisted intramolecular charge transfer; XMCQDPT2/CASSCF

Profiles of the S1 potential energy surface of the Nile Red dye along the rotational coordinate of the amino group are computed using time‐dependent density functional theory (TDDFT) and XMCQDPT2/CASSCF. The calculated profiles exhibit two minima corresponding to a planar locally excited (LE) state...