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Title

Computational thermochemistry of six ureas, imidazolidin-2-one, N, N′-trimethyleneurea, benzimidazolinone, parabanic acid, barbital (5,5′-diethylbarbituric acid), and 3,4,4′-trichlorocarbanilide, with an extension to related compounds

AuthorsDávalos, J.Z. ; Ribeiro da Silva, M. D. M. C.; Ribeiro da Silva, M. A. V.; Freitas, V.L.S; Jiménez, P.; Roux, María Victoria ; Cabildo, Pilar; Claramunt, Rosa M.; Elguero, José
Issue Date2010
PublisherAmerican Chemical Society
CitationThe journal of physical chemistry 114: 9237- 9245 (2010)
AbstractA computational study of the structural and thermochemical properties of N-phenyl (open) and N-alkyl (cyclic) ureas, through the use of M05-2X and B3LYP density functional theory calculations has been carried out. The consistency of the literature experimental results has been confirmed, and using mainly isodesmic reactions, the unknown ΔfH0(g) of the other urea derivatives were estimated. The experimental results together with the theoretical information have permitted the study of the effect of phenyl, p- and m-chlorophenyl, alkyl, and carbonyl substitutions on the thermodynamical stability of urea and its cyclic derivatives. The peculiar behavior of the N-tert-butyl substituent in cyclic ureas has been related to geometric deformations. © 2010 American Chemical Society.
URIhttp://hdl.handle.net/10261/64971
DOI10.1021/jp103514f
Identifiersdoi: 10.1021/jp103514f
issn: 1089-5639
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