TD-DFT study of the excited state intramolecular proton transfer (ESIPT) mechanism and photophysical properties in coumarin–benzothiazole derivatives: substitution and solvent effects
Hossein Roohi, Tahereh Pouryahya
Abstract
The photo-switching mechanism in the coumarin–benzothiazole dyes ( BT–Cou–R 1–8 ; R 1–8 = H, NH 2 , OH, OCH 3 , CH 3 , CF 3 , CN and NO 2 ) with potential application in drug delivery was investigated at the TD-PBE0/6-311++G(d,p) level of theory in the gas phase and three solvent media.
Topics & Concepts
BenzothiazoleCoumarinIntramolecular forceChemistryPhotochemistryExcited stateSolventMechanism (biology)Medicinal chemistryStereochemistryOrganic chemistryEpistemologyPhysicsNuclear physicsPhilosophyPhotochemistry and Electron Transfer StudiesFree Radicals and AntioxidantsSpectroscopy and Quantum Chemical Studies