Issue 4, 2016
From the journal:

Dalton Transactions

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

Divambal Appavoo,a   Nandhagopal Raja,a   Robert Deschenaux,a   Bruno Therrien*ab  and  Diego Carnevale*bc  

* Corresponding authors

a Institut de Chimie, Université de Neuchâtel, Avenue de Bellevaux 51, 2000 Neuchâtel, Switzerland

b Neuchâtel Platform of Analytical Chemistry (NPAC), Institut de Chimie, Université de Neuchâtel, Avenue de Bellevaux 51, 2000 Neuchâtel, Switzerland
E-mail: diego.carnevale@unine.ch, bruno.therrien@unine.ch

c Institut des Sciences et Ingénierie Chimiques (ISIC), Ecole Polytechnique Fédérale de Lausanne (EPFL), Avenue Forel 2, 1015 Lausanne, Switzerland

Abstract

The hydrogen-bonded arene ruthenium metalla-rectangle, [(p-cymene)2Ru2(OO∩OO)(UPy)2]24+, 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)2Ru2(OO∩OO)Cl2 (OO∩OO = 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.

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

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Article information

DOI
https://doi.org/10.1039/C5DT04179A
Article type
Paper
Submitted
23 Oct 2015
Accepted
02 Dec 2015
First published
02 Dec 2015

Dalton Trans., 2016,45, 1410-1421

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

D. Appavoo, N. Raja, R. Deschenaux, B. Therrien and D. Carnevale, Dalton Trans., 2016, 45, 1410 DOI: 10.1039/C5DT04179A

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