Producción CyT
Using proton abstraction as a nonlinear optical amplifier in xanthone-based molecules: A DFT perspective
Articulo
Autoría:
dos Santos, Neidy S.S. ; Torres, Alberto ; Georg, Herbert C. ; PROVASI, PATRICIO FEDERICO ; Coutinho, Kaline ; Canuto, Sylvio ; Gester, RodrigoFecha:
2024Editorial y Lugar de Edición:
ELSEVIER SCIENCE BVRevista:
CHEMICAL PHYSICS LETTERS ELSEVIER SCIENCE BVResumen *
Density Functional Theory and Hyper-Rayleigh Scattering were used to study the effect of proton abstraction and of solvent environment on the nonlinear optical (NLO) response of five xanthones from Amazon biome. In gas phase, first hyperpolarizabilities range from 541 to 1277 au, surpassing benchmarks like urea (37 au) and p-nitroaniline (74 au), but even higher values were obtained when solvent is included. Proton abstraction enhances electron delocalization and favors intramolecular charge transfer. Our study also shows that proton abstraction can increase NLO signal by up to 21 times, with potential applications in organic light-emitting diodes. Información suministrada por el agente en SIGEVAPalabras Clave
DFTProton AbstractionXanthonesNLOSolvent effect