A PGSE NMR approach to the characterization of single and multi-site halogen-bonded adducts in solution

Ciancaleoni, Gianluca, Macchioni, Alceo, Rocchigiani, Luca and Zuccaccia, Cristiano (2016) A PGSE NMR approach to the characterization of single and multi-site halogen-bonded adducts in solution. RSC Advances, 6 (84). pp. 80604-80612. ISSN 2046-2069

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Abstract

We demonstrate here that the Pulsed field Gradient Spin Echo (PGSE) NMR diffusion technique can be effectively used as a complementary tool for the characterization of mono- and multi-site intermolecular halogen bonding (XB) in solution. The main advantage of this technique is that it provides the possibility of unambiguously determining the stoichiometry of the supramolecular adduct, information that is particularly important when multi-site molecular systems are studied. As an example, PGSE NMR measurements in chloroform indicate that hexamethylenetetramine (HMTA), a potentially four-site XB acceptor, actually exploits only two sites for the interaction with the XB donor N-bromosuccinimide (NBS), leaving the other two nitrogen sites unoccupied. Charge displacement calculations suggest that this is due also to the anti-cooperativity of the XB interaction between HMTA and NBS.

Item Type: Article
Faculty \ School: Faculty of Science > School of Chemistry
Depositing User: Pure Connector
Date Deposited: 27 Sep 2016 11:00
Last Modified: 11 Jun 2020 00:06
URI: https://ueaeprints.uea.ac.uk/id/eprint/60610
DOI: 10.1039/C6RA17455H

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