Molecular materials for switchable nonlinear optics in the solid state, based on ruthenium-nitrosyl complexes

The promising class of (polypyridine-ruthenium)-nitrosyl complexes capable of high yield Ru-NO/Ru-ON isomerization is targeted as a potential molecular device for the achievement of complete NLO switches in the solid state. A computational investigation conducted at the PBE0/6-31+G** DFT level for b...

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Bibliographic Details
Published in:New journal of chemistry 2013, Vol.37 (11), p.3518-3527
Main Authors: Akl, Joëlle, Billot, Chelmia, Lacroix, Pascal G., Sasaki, Isabelle, Mallet-Ladeira, Sonia, Malfant, Isabelle, Arcos-Ramos, Rafael, Romero, Margarita, Farfán, Norberto
Format: Article
Language:English
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Summary:The promising class of (polypyridine-ruthenium)-nitrosyl complexes capable of high yield Ru-NO/Ru-ON isomerization is targeted as a potential molecular device for the achievement of complete NLO switches in the solid state. A computational investigation conducted at the PBE0/6-31+G** DFT level for benchmark systems of general formula [R-terpyridine-RuIICl2(NO)](PF6) (R being a substituent with various donating or withdrawing capabilities) leads to the suggestion that an isomerization could produce a convincing NLO switch (large value of the [small beta]ON/[small beta]OFF ratio) for R substituents of weak donating capabilities. Four new molecules were obtained in order to test the synthetic feasibility of this class of materials with R = 4[prime or minute]-p-bromophenyl, 4[prime or minute]-p-methoxyphenyl, 4[prime or minute]-p-diethylaminophenyl, and 4[prime or minute]-p-nitrophenyl. The different cis-(Cl,Cl) and trans-(Cl,Cl) isomers can be separated by HPLC, and identified by NMR and X-ray crystallographic studies.
ISSN:1144-0546
1369-9261
DOI:10.1039/c3nj00558e