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Título

Discrimination of hydrogen-bonded complexes with axial chirality

AutorAlkorta, Ibon ; Elguero, José
Fecha de publicación8-sep-2002
EditorAmerican Institute of Physics
CitaciónJournal of Chemical Physics 117(14): 6463 (2002)
ResumenThe chiral self-discrimination of twelve molecules showing axial chirality has been studied. They included peroxides, hydrazines, carboxylic acids, amides, and allenes. The homo and heterochiral dimers of the selected compounds, that present two hydrogen bonds, have been studied by means of density functional theory (B3LYP/6-31+G**) and ab initio (MP2/6-31+G** and MP2/6-311++G**) methods. The energetic differences found for the complexes of each compound have been rationalized based on their electron density maps and the natural bond orbital analysis. In some cases, intermolecular oxygen–oxygen interactions have been found and interpreted as additional stabilizing contacts.
Descripción6 pages, 4 figures, 4 tables.
Versión del editorhttp://dx.doi.org/10.1063/1.1504710
URIhttp://hdl.handle.net/10261/21103
DOI10.1063/1.1504710
ISSN0021-9606
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