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Queiroz De Albuquerque, R, 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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Abstract
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 |
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| 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 and Biomolecular Sciences |
| Publisher: | Wiley: 12 months |
| Date Deposited: | 28 Sep 2016 11:18 |
| Last Modified: | 20 Apr 2022 09:21 |
| DOI or ID number: | 10.1002/chem.201603600 |
| URI: | https://researchonline.ljmu.ac.uk/id/eprint/4178 |
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Influence of Metal, Ligand and Solvent on Supramolecular Polymerizations with Transition-Metal Compounds: A Theoretical Study. (deposited 15 Sep 2016 11:29)
- Influence of Metal, Ligand and Solvent on Supramolecular Polymerizations with Transition-Metal Compounds: A Theoretical Study. (deposited 28 Sep 2016 11:18) [Currently Displayed]
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