Quantum Mechanical Behavior of Hydrogen Bonds Enables Supramolecular Structure in a Weak Acid-Base Monoprotic Complex.

ABSTRACT: The unconventional supramolecular chemistry between perfluoro-tert-butanol (PFTB), as an acid, and 1-methylimidazole (MIM), as a base, is presented. Supramolecular chemistry occurs in MIM-PFTB mixtures with a base-to-acid molar ratio of 1:2, or higher, and coincides with the formation of strong hydrogen bonds (SHBs) in which the acidic hydrogen atoms are quantum mechanically delocalized. Evidence for the SHB and the hydrogen atom sharing is obtained from IR and ¹H NMR spectroscopies and X-ray crystallography. First-principles simulations incorporating both electronic and nuclear quantum effects verify the presence of the SHBs and demonstrate that the broad IR absorption band centered at 2400 cm^-1 and the large downfield ¹H NMR of the complexes are a

SUBMITTER: Gurung A 

PROVIDER: S-EPMC12022972 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature