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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Detalles Bibliográficos
Autores principales: Hršak, D., Holmegaard, L., Poulsen, A.S., List, N.H., Kongsted, J., Denofrio, M.P., Erra-Balsells, R., Cabrerizo, F.M., Christiansen, O., Ogilby, P.R.
Formato: JOUR
Materias:
acetonitrile
acetonitrile derivative
harmine
psychedelic agent
solvent
water
analogs and derivatives
chemical structure
chemistry
computer simulation
conformation
halogenation
photon
spectrophotometry
Acetonitriles
Computer Simulation
Hallucinogens
Halogenation
Harmine
Models, Molecular
Molecular Conformation
Photons
Solvents
Spectrophotometry
Water
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_14639076_v17_n18_p12090_Hrsak
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario: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. © the Owner Societies 2015.

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