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Molecules 2017, 22(10), 1667;

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

Laboratoire de Chimie et Physique Quantiques, IRSAMC, CNRS et Université Toulouse 3, 118 route de Narbonne, 31062 Toulouse, France
Present address: Institut de Recherche de Chimie Paris, PSL Research University, CNRS, Chimie ParisTech, 11 Rue Pierre et Marie Curie, F-75005 Paris, France
Authors to whom correspondence should be addressed.
Received: 8 September 2017 / Revised: 29 September 2017 / Accepted: 3 October 2017 / Published: 6 October 2017
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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)[RuCl2(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. View Full-Text
Keywords: photoisomerization; photochromism; computational photochemistry; density functional theory photoisomerization; photochromism; computational photochemistry; density functional theory

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Sanz García, J.; Talotta, F.; Alary, F.; Dixon, I.M.; Heully, J.-L.; Boggio-Pasqua, M. A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes. Molecules 2017, 22, 1667.

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