D. Hršak, L. Holmegaard, A. S. Poulsen, N. H. List, J. Kongsted, M. P. Denofrio, R. Erra-Balsells, F. M. Cabrerizo, O. Christiansen, P. R. Ogilby

Phys. Chem. Chem. Phys. 2015, 17, 12090

Abstract

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-dichloroharmine 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 nonlinear spectroscopic properties of comparatively large organic molecules in solution.