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

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DOIResolve DOI: http://doi.org/10.1016/S0009-2614(01)00741-2
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TypeArticle
Journal titleChemical Physics Letters
Volume343
Issue5-6
Pages627632; # of pages: 6
AbstractThe 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.
Publication date
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12327495
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Record identifieraa073954-a1f0-4ab3-93f2-eeddfb23ed9a
Record created2009-09-10
Record modified2016-05-09
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