title: Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines.
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.
authors: Center for Oxygen Microscopy and Imaging, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark. ove@chem.au.dk progilby@chem.au.dk.
authors: Dalibor
authors: D
authors: Hršak
authors: Lotte
authors: L
authors: Holmegaard
authors: Anton S
authors: AS
authors: Poulsen
authors: Nanna H
authors: NH
authors: List
authors: Jacob
authors: J
authors: Kongsted
authors: M Paula
authors: MP
authors: Denofrio
authors: Rosa
authors: R
authors: Erra-Balsells
authors: Franco M
authors: FM
authors: Cabrerizo
authors: Ove
authors: O
authors: Christiansen
authors: Peter R
authors: PR
authors: Ogilby
mesh_terms: D000097:Acetonitriles / Q000737:chemistry; D003198:Computer Simulation; D006213:Hallucinogens / Q000737:chemistry*; D054879:Halogenation; D006247:Harmine / Q000031:analogs & derivatives*; D008958:Models, Molecular; D008968:Molecular Conformation; D017785:Photons; D012997:Solvents / Q000737:chemistry; D013053:Spectrophotometry; D014867:Water / Q000737:chemistry
chemical_list: D000097:Acetonitriles; D006213:Hallucinogens; D012997:Solvents; D014867:Water; D006247:Harmine; C032159:acetonitrile