Coordination and haptotropic migration of Cr(CO)3 in polycyclic aromatic hydrocarbons: the effect of the size and the curvature of the substrate

The Journal of Physical Chemistry. a
J Oscar C Jiménez-HallaMiquel Solà

Abstract

In this work, we study the reaction mechanism of the tricarbonylchromium complex haptotropic rearrangement between two six-membered rings arranged like in naphthalene of four polycyclic aromatic hydrocarbons (PAHs). It has been found that the reaction mechanism of this haptotropic migration can either occur in a single step or stepwise depending on the interaction between the orbitals of the Cr(CO)3 and the PAH fragments. Our results show that the size of the cyclic system favors the metal migration whereas the curvature of the organic substrate tends to slow down the rearrangement. We discuss the key factors that help to explain this behavior through orbital and energy decomposition analysis.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Nov 17, 2001·Chemical Reviews·R H Mitchell
Jan 11, 2005·The Journal of Chemical Physics·Eduard MatitoMiquel Solà
Jul 21, 2005·Journal of the American Chemical Society·Christopher A BradleyPaul J Chirik
Nov 19, 2005·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Mireia GüellMiquel Solà
Jun 21, 2007·The Journal of Physical Chemistry. a·Sombat KetratMichael Dolg

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Citations

Oct 9, 2009·Chemistry : a European Journal·J Oscar C Jimenez-Halla, Miquel Solà
Nov 11, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·Matias RiojaJean-René Hamon
Jun 12, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Curtis J CzerwinskiYuri F Oprunenko
Jul 31, 2014·Physical Chemistry Chemical Physics : PCCP·Mehdi MahmoodiniaYi-An Zhu
Aug 1, 2009·Chemical Reviews·Karl Heinz Dötz, Joachim Stendel

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