Proton tunneling in calix[4]arenes: A theoretical investigation

Antonio Fernández-Ramos, Zorka Smedarchina, Fabio Pichierri

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)

Abstract

The structure, energetics and vibrational force field of calix[4]arene (CA) are calculated for the chiral equilibrium configuration and the symmetric transition state for coherent quadruple proton transfer. The corresponding proton and deuteron tunneling splittings are evaluated with the instanton approach. The calculated zero-point proton tunneling splitting is compared with data reported for low-temperature NMR relaxometry experiments.

Original languageEnglish
Pages (from-to)627-632
Number of pages6
JournalChemical Physics Letters
Volume343
Issue number5-6
DOIs
Publication statusPublished - 2001 Aug 10
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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