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)


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
Issue number5-6
Publication statusPublished - 2001 Aug 10


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