NMR Analyses of-1,3-Bridged Calix[4]arene Conformations

Calix[4]arenes are cyclic oligomers known for their unique molecular architecture that provides a versatile platform for various applications in supramolecular chemistry, host-guest interactions, and molecular recognition and detection when coupled to fluorescent molecules. The introduction of bridging groups at the 1,3 phenols within the calix[4]arene framework has the potential to yield distinctive structural features and enhanced functional properties. We used a multi-faceted approach, employing a combination of experimental and computational techniques to elucidate the three-dimensional structure and conformational dynamics of the 1,3-bridged calix[4]arene derivative. Nuclear magnetic resonance (NMR) spectroscopy, Density Functional Theory (DFT) based optimization, and Boltzmann-weighted NMR chemical shift calculations are used to determine the precise molecular structure of the binding domain in our novel calix[4]arene derivative, including conformation, bond distance, and angle details. 1