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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

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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Bibliographic Details
Main Authors: Ma, Jiani (Author) , Mewes, Jan-Michael (Author) , Dreuw, Andreas (Author)
Format: Article (Journal)
Language:English
Published: 14 January 2017
In: Physical chemistry, chemical physics
Year: 2017, Volume: 19, Issue: 2, Pages: 1089-1096
ISSN:1463-9084
DOI:10.1039/C6CP05499D
Online Access: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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Author Notes:Jiani Ma, Jan-Michael Mewes, Kyle T. Harris, Timothy M. Dore, David Lee Phillips and Andreas Dreuw
Description
Summary: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.
Item Description:First published on 30 Nov 2016
Gesehen am 29.11.2017
Physical Description:Online Resource
ISSN:1463-9084
DOI:10.1039/C6CP05499D

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