Issue 11, 2008
From the journal:

New Journal of Chemistry

Photoinduced bond cleavage in CH3ReO3: excited state dynamics

Paulo Jorge Costa,*a   Maria José Calhorda,a   Sébastien Villaumeb  and  Chantal Daniel*b  

* Corresponding authors

a Departamento de Química e Bioquímica, CQB, Faculdade de Ciências da Universidade de Lisboa, Lisboa, Portugal
E-mail: pjcosta@fc.ul.pt

b Laboratoire de Chimie Quantique, UMR 7177 CNRS, Université Louis Pasteur, Institut Le Bel, 4, rue Blaise Pascal, Strasbourg, France
E-mail: daniel@quantix.u-strasbg.fr

Abstract

The rhenium–methyl bond cleavage in CH3ReO3 has been investigated by means of quantum chemical calculations of the one-D potential energy surfaces (PES) associated to the low-lying singlet and triplet excited states of the molecule. The quantum dynamics is studied by wave packet propagations on the b 1A1 absorbing state coupled non-adiabatically to the low-lying a 1E state. The spin–orbit states and spin–orbit couplings are evaluated according to the zeroth-order regular approximation (ZORA). The spin–orbit coupling between the a 1E state and the a 3A1 dissociative state controls the radical formation ˙CH3 + ˙ReO3, which occurs in 400 fs.

Graphical abstract: Photoinduced bond cleavage in CH3ReO3: excited state dynamics

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Article information

DOI
https://doi.org/10.1039/B800585K
Article type
Paper
Submitted
14 Jan 2008
Accepted
03 Jun 2008
First published
06 Aug 2008

New J. Chem., 2008,32, 1904-1909

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Photoinduced bond cleavage in CH3ReO3: excited state dynamics

P. J. Costa, M. J. Calhorda, S. Villaume and C. Daniel, New J. Chem., 2008, 32, 1904 DOI: 10.1039/B800585K

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