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J Phys Chem A
July 2010
Physics Department, Exact and Natural Science Faculty, Northeastern University of Argentina and Institute of Modeling and Innovation on Technology, IMIT, CONICET-UNNE.
A series of closed H-bonded molecules that have (or not) delocalized bonds were studied. The dependence of both NMR spectroscopic parameters sigma and J-couplings, and also the energy stability of such molecules with H-bond strength, were analyzed. The selected basic geometrical structure was that of malonaldehyde.
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