Unravelling the early photochemical behavior of (8-substituted-7-hydroxyquinolinyl)methyl acetates through electronic structure theory and ultrafast transient absorption spectroscopy

Literature Information

Publication Date 2016-11-30
DOI 10.1039/C6CP05499D
Impact Factor 3.676
Authors

Jan-Michael Mewes, Kyle T. Harris, David Lee Phillips, Andreas Dreuw


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Abstract

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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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