FMP Publications

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References
Direct Experimental Evidence for Halogen-Aryl pi Interactions in Solution from Molecular Torsion Balances
Sun, H., Horatscheck, A., Martos, V., Bartetzko, M., Uhrig, U., Lentz, D., Schmieder, P.; Nazare, M.
Angew Chem Int Ed Engl, 56:6454-6458
(2017)

Tags: Medicinal Chemistry (Nazare), Solution NMR (Schmieder), Computational Chemistry/ Drug Design (Kühne)

Abstract: We dissected halogen-aryl pi interactions experimentally using a bicyclic N-arylimide based molecular torsion balances system, which is based on the influence of the non-bonded interaction on the equilibria between folded and unfolded states. Through comparison of balances modulated by higher halogens with fluorine balances, we determined the magnitude of the halogen-aryl pi interactions in our unimolecular systems to be larger than -5.0 kJ mol-1 , which is comparable with the magnitude estimated in the biomolecular systems. Our study provides direct experimental evidence of halogen-aryl pi interactions in solution, which until now have only been revealed in the solid state and evaluated theoretically by quantum-mechanical calculations.

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Leibniz-Forschungsinstitut für Molekulare Pharmakologie im Forschungsverbund Berlin e.V. (FMP)
Campus Berlin-Buch
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