Quantum tunneling in the quadruple proton rearrangement on a hydroxyl hydrogen bond ring in calix[4]arene

J Phys Chem B. 2012 Dec 13;116(49):14470-6. doi: 10.1021/jp304689z. Epub 2012 Nov 30.

Abstract

Proton rearrangement rates in hydrogen bond networks are dominated by classical activation and quantum tunneling at higher and lower temperatures, respectively. Calix[4]arene (C4A) has a square-ring network composed of four hydroxyl groups with the O···O length of ~0.265 nm. Calorimetry and dielectric relaxation measurements were applied to determination of the rates in the crystals of C4A and its deuteron analogue (C4A-d). The rearrangement rates in C4A-d exhibited Arrhenius dependence in the measured temperature range. On the other hand, the rates in C4A showed the same dependence as those in C4A-d above 200 K, deviated from this dependence at around 180 K, and became independent of temperature at around 10(-4) s(-1) below 100 K. This evidenced that the tunneling in the quadruple proton rearrangement proceeds at a very slow rate of 10(-4) s(-1). This is the first determination by calorimetry of the proton tunneling rate.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Calixarenes / chemistry*
  • Hydrogen Bonding
  • Hydroxyl Radical / chemistry*
  • Molecular Structure
  • Phenols / chemistry*
  • Protons*
  • Quantum Theory*
  • Temperature

Substances

  • Phenols
  • Protons
  • calix(4)arene
  • Calixarenes
  • Hydroxyl Radical