Theoretical investigations of the hydrogen bond in a tetraamido/diamino quaternized macrocycle

Taenzler, Phillip Johannes; Sadeghian, Keyarash und Ochsenfeld, Christian (2019): Theoretical investigations of the hydrogen bond in a tetraamido/diamino quaternized macrocycle. In: Molecular Physics, Vol. 117, No. 9-12: pp. 1276-1286

Abstract

We present theoretical investigations on the nature and persistence of the strong central hydrogen bond of a tetraamido/diamino quaternized macrocycle. Our theoretical study of the NMR properties of the central hydrogen bond proved difficult to reconcile with the available experimental results, suggesting the possibility of the non-persistence of the central hydrogen bond of the macrocycle in solution. We demonstrate alternative scenarios, in which a tautomerization of the macrocycle in solution gives rise to the experimentally observed NMR shifts. [GRAPHICS] .

• Item Type: Journal article
• Faculties: Chemistry and Pharmacy > Department of Chemistry
• Subjects: 500 Science > 540 Chemistry
• ISSN: 0026-8976
• Language: English