A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes

Juan Sanz García 1, 2 Francesco Talotta 1 Fabienne Alary 1 Isabelle Dixon 1 Jean-Louis Heully 1 Martial Boggio-Pasqua 1
1 PTC - Photochimie théorique et computationnelle (LCPQ)
LCPQ - Laboratoire de Chimie et Physique Quantiques
2 PSL Research University, Institute de Recherche Chimie Paris, CNRS – Chimie-ParisTech
Abstract : Ruthenium nitrosyl complexes are fascinating versatile photoactive molecules that can either undergo NO linkage photoisomerization or NO photorelease. The photochromic response of three ruthenium mononitrosyl complexes, trans-[RuCl(NO)(py) 4 ] 2+ , trans-[RuBr(NO)(py) 4 ] 2+ , and trans-(Cl,Cl)[RuCl 2 (NO)(tpy)] + , has been investigated using density functional theory and time-dependent density functional theory. The N to O photoisomerization pathways and absorption properties of the various stable and metastable species have been computed, providing a simple rationalization of the photoconversion trend in this series of complexes. The dramatic decrease of the N to O photoisomerization efficiency going from the first to the last complex is mainly attributed to an increase of the photoproduct absorption at the irradiation wavelength, rather than a change in the photoisomerization pathways.
Keywords : density functional theory photoisomerization photochromism computational photochemistry
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Journal articles
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Juan Sanz García, Francesco Talotta, Fabienne Alary, Isabelle Dixon, Jean-Louis Heully, et al.. A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes. Molecules, MDPI, 2017, 22 (10), pp.1667. ⟨10.3390/molecules22101667⟩. ⟨hal-01666592⟩

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