INVESTIGADORES
DENOFRIO Maria Paula
artículos
Título:
Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines
Autor/es:
DALIBOR HRSAK; LOTTE HOLMEGAARD; ANTON S. POULSEN; NANNA H. LIST; JACOB KONGSTED; M. PAULA DENOFRIO; ROSA ERRA-BALSELLS; FRANCO M. CABRERIZO; OVE CHRISTIANSEN ; PETER R. OGILBY
Revista:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Editorial:
ROYAL SOC CHEMISTRY
Referencias:
Lugar: CAMBRIDGE; Año: 2015 vol. 17 p. 12090 - 12099
ISSN:
1463-9076
Resumen:
A combined experimental and computational study of solvent effects on one- and two-photon absorption spectra of three chlorinated harmine derivatives is presented. The systems studied were protonated forms of 6-chloroharmine , 8-chloroharmine and 6, 8-di chloro harmine in two solvents , acetonitrile and water. For the computations, polarizable embedding density functional and coupled cluster response theory methods were used. The computations were able to model the solvent -dependent experimental data well . These results demonstrate that reasonably sophisticated computational methods can be successfully applied to accurately study linear and non linear spectroscopic properties of comparatively large organic molecules in solution.
