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

Antonio Fernández-Ramos; Zorka Smedarchina; Fabio Pichierri

doi:10.1016/S0009-2614(01)00741-2

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

Antonio Fernández-Ramos, Zorka Smedarchina, Fabio Pichierri

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	627-632
Number of pages	6
Journal	Chemical Physics Letters
Volume	343
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(01)00741-2
Publication status	Published - 2001 Aug 10
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "Proton tunneling in calix[4]arenes: A theoretical investigation",

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.",

author = "Antonio Fern{\'a}ndez-Ramos and Zorka Smedarchina and Fabio Pichierri",

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AB - 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.

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