Theoretical insights into the $$\pi \rightarrow \pi ^*$$ transition and the large Stokes shift of a curcumin-based chromophore
Catharina B. de Araújo·Vinícius Manzoni·Sylvio Canuto·Lennon Rodrigues Oliveira·Rodrigo do Monte Gester·Danillo Valverde·Kaline Coutinho
Abstract This theoretical study investigates the photophysical properties and excited-state dynamics of the monocarbonyl curcumin derivative (1E,4E)-1,5-bis(4-dimethylaminophenyl)penta-1,4-dien-3-one (CCM) in aprotic solvents. Using DFT/TD-DFT with the CAM-B3LYP functional and PCM solvation modeling, we analyze the solvent-dependent absorption spectra, $$\pi \rightarrow \pi ^*$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mi>π</mml:mi> <mml:mo>→</mml:mo> <mml:msup>