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Double proton transfer in crystals of 1,3,4,6,7,8-hexahydro-2H-pyrimido[1, 2-a] pyrimidine (hppH):13C and15N CPMAS NMR study of (hppH)2

AuthorsColes, M. P.; Khalaf, M. S.; Claramunt, Rosa M.; García, M. Ángeles; Alkorta, Ibon ; Elguero, José
Issue Date2010
PublisherJohn Wiley & Sons
CitationJournal of Physical Organic Chemistry 23: 526- 535 (2010)
AbstractAbstract In this paper, we report an example of intermolecular solid-state proton transfer in the bicyclic guanidine, hppH. A combination of X-ray crystallography, CPMAS NMR (13C and 15N) and theoretical calculations allows us to determine that a double proton transfer takes place in the (hppH)2 dimer with an activation energy of about 50kJmol -1. According to the B3LYP/6-311 ++G(d,p) calculations, the double proton transfer occurs non-symmetrically through azwitterion. Copyright © 2009 John Wiley & Sons, Ltd.
Publisher version (URL)http://dx.doi.org/10.1002/poc.1636
Identifiersdoi: 10.1002/poc.1636
issn: 0894-3230
e-issn: 1099-1395
Appears in Collections:(IQM) Artículos
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