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

10 November 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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

Supplementary materials

Title
Description
Actions
Title
Supplementary Information
Description
NMR Spectra, DFT coordinates, Additional Computational Graphs
Actions

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.