Unravelling the early photochemical behavior of (8-substituted-7-hydroxyquinolinyl)methyl acetates through electronic structure theory and ultrafast transient absorption spectroscopy
The photophysical processes and photochemical reactions in the ultrafast time region of (8-bromo-7-hydroxyquinolin-2-yl)methyl acetate (BHQ-OAc) in acetonitrile and neutral aqueous solutions were investigated using quantum chemical calculations and femtosecond transient absorption spectroscopy. Afte...
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| Hauptverfasser: | , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
14 January 2017
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| In: |
Physical chemistry, chemical physics
Year: 2017, Jahrgang: 19, Heft: 2, Pages: 1089-1096 |
| ISSN: | 1463-9084 |
| DOI: | 10.1039/C6CP05499D |
| Online-Zugang: | Verlag, Volltext: http://dx.doi.org/10.1039/C6CP05499D Verlag, Volltext: http://pubs.rsc.org/en/content/articlelanding/2017/cp/c6cp05499d 
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| Verfasserangaben: | Jiani Ma, Jan-Michael Mewes, Kyle T. Harris, Timothy M. Dore, David Lee Phillips and Andreas Dreuw |
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| 245 | 1 | 0 | |a Unravelling the early photochemical behavior of (8-substituted-7-hydroxyquinolinyl)methyl acetates through electronic structure theory and ultrafast transient absorption spectroscopy |c Jiani Ma, Jan-Michael Mewes, Kyle T. Harris, Timothy M. Dore, David Lee Phillips and Andreas Dreuw |
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| 520 | |a The photophysical processes and photochemical reactions in the ultrafast time region of (8-bromo-7-hydroxyquinolin-2-yl)methyl acetate (BHQ-OAc) in acetonitrile and neutral aqueous solutions were investigated using quantum chemical calculations and femtosecond transient absorption spectroscopy. After initial excitation into the π,π* excited state, BHQ-OAc undergoes an ultrafast intersystem crossing (ISC) into a π,π* excited triplet state on a timescale of 16 ps. The n,π* and π,π* excited singlet and triplet states involved in the photochemistry were identified by means of their characteristic excited state absorption (ESA) bands and from second order coupled-cluster (CC2) calculations. The high ISC rate of BHQ-OAc and related compounds is traced back to involvement of almost energetically degenerate n,π* excited states that enable efficient ISC that obeys El-Sayed's rules. | ||
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