Photoracemization and excited state relaxation through non-adiabatic pathways in chromium (III) oxalate ions

Justyna M Żurek, Martin J Paterson

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Abstract

Computational studies on the photochemistry of the open-shell chromium oxalate [Cr(C(2)O(4))(3)](3-) ion, including its non-adiabatic relaxation pathways, have been performed. The presence of the peaked conical intersection of a quasi-Jahn-Teller type, connecting the (4)T state with (4)A(2) ground state, accounts for the observed photoinduced racemization. This involves the rupture of one of the Cr-O bonds and the complex forms an unstable trigonal bipyramid form that connects both ground state stereoisomers with the excited quartet manifold. Intersystem crossing seams have been located between the (4)T and lower lying (2)E state which can quench the quartet reaction and lead to (2)E ? (4)A(2) emission.
Original languageEnglish
Article number034308
Number of pages8
JournalJournal of Chemical Physics
Volume137
Issue number3
DOIs
Publication statusPublished - 2012

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