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Influence of Metal, Ligand and Solvent on Supramolecular Polymerizations with Transition-Metal Compounds: A Theoretical Study

Queiroz De Albuquerque, R and Caturello, NAMS and Csok, Z (2016) Influence of Metal, Ligand and Solvent on Supramolecular Polymerizations with Transition-Metal Compounds: A Theoretical Study. Chemistry: A European Journal, 22 (49). pp. 17681-17689. ISSN 1521-3765

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The nature of intermolecular interactions governing supramolecular polymerizations is very important to control their cooperativity. In order to address this problem, supramolecular columns made of Pt(II) and Pd(II) complexes of oligo(phenyleneethynylene)-based pyridine (OPE) and tetrazolyl-pyridine ligands (TEP) were investigated through the dispersion-corrected PM6 method. Aromatic, CH-π, M-Cl and metallophilic interactions helped stabilize the supramolecules studied, and their geometries and associated cooperativities were in excellent agreement with experimental data. The OPE ligand and/or the presence of Pt(II) have led to stronger metallophilic interactions and also to cooperative supramolecular polymerizations, which clearly suggests that metallophilic interactions are a key factor to control cooperativity. The results indicate that sequential monomer addition is in general less spontaneous than the combination of two larger pre-formed stacks. The present theoretical investigations contribute to the further understanding of the relation between the thermodynamics of supramolecular polymerizations and the nature of different synthons.

Item Type: Article
Additional Information: This is the accepted version of the following article: N. A. M. S. Caturello, Z. Csók, G. Fernández, R. Q. Albuquerque, Chem. Eur. J. 2016, 22, 17681, which has been published in final form at http://dx.doi.org/10.1002/chem.201603600
Uncontrolled Keywords: 03 Chemical Sciences
Subjects: Q Science > QD Chemistry
Divisions: Pharmacy & Biomolecular Sciences
Publisher: Wiley: 12 months
Date Deposited: 28 Sep 2016 11:18
Last Modified: 12 Sep 2017 12:54
DOI or Identification number: 10.1002/chem.201603600
URI: http://researchonline.ljmu.ac.uk/id/eprint/4178

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