Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines

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...

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Published in:Physical chemistry chemical physics : PCCP 2015-05, Vol.17 (18), p.12090-12099
Main Authors: Hršak, Dalibor, Holmegaard, Lotte, Poulsen, Anton S, List, Nanna H, Kongsted, Jacob, Denofrio, M Paula, Erra-Balsells, Rosa, Cabrerizo, Franco M, Christiansen, Ove, Ogilby, Peter R
Format: Article
Language:English
Subjects:
Absorption spectra
Acetonitriles - chemistry
Chlorination
Computation
Computer Simulation
Coupling (molecular)
Density
Derivatives
Hallucinogens - chemistry
Halogenation
Harmine - analogs & derivatives
Models, Molecular
Molecular Conformation
Photons
Solvent effect
Solvents
Solvents - chemistry
Spectrophotometry
Water - chemistry
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Summary: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.
ISSN:1463-9076
1463-9084
DOI:10.1039/c5cp00773a