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


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)?]2+, trans-[RuBr(NO)(py)?]2+, and trans-(Cl,Cl)[RuCl?(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.

SUBMITTER: Garcia JS 

PROVIDER: S-EPMC6151532 | biostudies-literature | 2017 Oct

REPOSITORIES: biostudies-literature

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

García Juan Sanz JS   Talotta Francesco F   Alary Fabienne F   Dixon Isabelle M IM   Heully Jean-Louis JL   Boggio-Pasqua Martial M  

Molecules (Basel, Switzerland) 20171006 10


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, <i>trans</i>-[RuCl(NO)(py)₄]<sup>2+</sup>, <i>trans</i>-[RuBr(NO)(py)₄]<sup>2+</sup>, and <i>trans</i>-(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 absorpti  ...[more]

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