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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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_14639076_v17_n18_p12090_Hrsak |
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todo:paper_14639076_v17_n18_p12090_Hrsak2023-10-03T16:16:51Z Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines 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. 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 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. Fil:Erra-Balsells, R. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_14639076_v17_n18_p12090_Hrsak |
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Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
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 |
| spellingShingle |
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 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. Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines |
| topic_facet |
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 |
| description |
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. |
| format |
JOUR |
| author |
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. |
| author_facet |
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. |
| author_sort |
Hršak, D. |
| title |
Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines |
| title_short |
Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines |
| title_full |
Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines |
| title_fullStr |
Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines |
| title_full_unstemmed |
Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines |
| title_sort |
experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines |
| url |
http://hdl.handle.net/20.500.12110/paper_14639076_v17_n18_p12090_Hrsak |
| work_keys_str_mv |
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