NMR spectroscopy and DFT calculations of a self-assembled arene ruthenium rectangle obtained from a combination of coordination and hydrogen bonds

The hydrogen-bonded arene ruthenium metalla-rectangle, [(p-cymene)(2)Ru-2(OOnOO)(UPy)(2)](2)(4+), obtained from 1-(4-oxo-6-undecyl-1,4-dihydropyrimidin-2-yl)-3-(pyridin-4-ylmethyl)urea (UPy) and the dinuclear arene ruthenium clip (p-cymene)(2)Ru-2(OOnOO)Cl-2 (OOnOO = 2,5-dioxido-1,4-benzoquinonato), is investigated by means of solution-phase NMR spectroscopy. Rotating frame nuclear Overhauser effect measurements are used to probe the H-bond network that drives the UPy self-assembly as well as the full rectangular supramolecular system. An effective distance that takes into account both intra-and intermolecular polarization-transfer pathways is utilised for data analysis. The experimental findings are corroborated by DFT calculations of NMR parameters and internuclear distances, thus confirming the formation of a very stable tetranuclear metalla-assembly.


Published in:
Dalton Transactions, 45, 4, 1410-1421
Year:
2016
Publisher:
Cambridge, Royal Soc Chemistry
ISSN:
1477-9226
Laboratories:




 Record created 2016-04-01, last modified 2018-09-13


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