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Title

Synthesis, X-ray structure, and properties of 2-(1′-Pyridin-2′-one)benzimidazole

Authorsde la Hoz, A.; Almena, Inés; Foces-Foces, Concepción ; Yáñez, Manuel; Mó, Otilia; Alcamí, Manuel; Jagerovic, Nadine ; Elguero, José
Issue Date2001
CitationJournal of Physical Chemistry B 105: 12759- 12770 (2001)
Abstract2-(1′-Pyridin-2′-one)benzimidazole was synthesized in order to determine its structure in the solid state, its NMR properties, and its behavior in absorption-emission electronic spectroscopy. To rationalize these properties, ab initio calculations have been carried out on its ground and excited states. A three-center N-H⋯O=C hydrogen bond connects the molecules in the crystal forming chains parallel to the c axis. The intramolecular hydrogen bond promotes coplanarity of both ring systems. In the ground state, only the N-H tautomer exists as a local minimum of the potential energy surface, while in the excited-state, both tautomers are found to be stable. The main consequence is that the photochemical behavior of this compound is governed by the existence of a proton transfer in its excited state.
URIhttp://hdl.handle.net/10261/88546
DOI10.1021/jp012974z
Identifiersdoi: 10.1021/jp012974z
issn: 1089-5647
e-issn: 1520-5207
Appears in Collections:(IQM) Artículos
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