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Issue 2, 2017
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Unravelling the early photochemical behavior of (8-substituted-7-hydroxyquinolinyl)methyl acetates through electronic structure theory and ultrafast transient absorption spectroscopy

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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.

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

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The article was received on 08 Aug 2016, accepted on 24 Nov 2016 and first published on 30 Nov 2016


Article type: Paper
DOI: 10.1039/C6CP05499D
Phys. Chem. Chem. Phys., 2017,19, 1089-1096

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

    J. Ma, J. Mewes, K. T. Harris, T. M. Dore, D. L. Phillips and A. Dreuw, Phys. Chem. Chem. Phys., 2017, 19, 1089
    DOI: 10.1039/C6CP05499D

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