Probing a Hydrogen-π Interaction Involving a Trapped Water Molecule in the Solid State

Autor: Bartalucci, Ettore, Malär, Alexander A., Mehnert, Anne, Kleine Büning, Julius B., Günzel, Lennart, Icker, Maik, Börner, Martin, Wiebeler, Christian, Meier, Beat H., Grimme, Stefan, Kersting, Berthold, Wiegand, Thomas
Jazyk: angličtina
Rok vydání: 2023
Předmět:
Zdroj: Angewandte Chemie. International Edition, 62 (14)
ISSN: 1433-7851
1521-3773
0570-0833
Popis: The detection and characterization of trapped water molecules in chemical entities and biomacromolecules remains a challenging task for solid materials. We herein present proton-detected solid-state Nuclear Magnetic Resonance (NMR) experiments at 100 kHz magic-angle spinning and at high static magnetic-field strengths (28.2 T) enabling the detection of a single water molecule fixed in the calix[4]arene cavity of a lanthanide complex by a combination of three types of non-covalent interactions. The water proton resonances are detected at a chemical-shift value close to zero ppm, which we further confirm by quantum-chemical calculations. Density Functional Theory calculations pinpoint to the sensitivity of the proton chemical-shift value for hydrogen-pi interactions. Our study highlights how proton-detected solid-state NMR is turning into the method-of-choice in probing weak non-covalent interactions driving a whole branch of molecular-recognition events in chemistry and biology.
Angewandte Chemie. International Edition, 62 (14)
ISSN:1433-7851
ISSN:1521-3773
ISSN:0570-0833
Databáze: OpenAIRE
Externí odkaz: