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

A 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 m...

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Detalhes bibliográficos
Autor principal: Juan Z Davalos (author)
Outros Autores: Maria das Dores C R Ribeiro da Silva (author), Manuel A V R Ribeiro da Silva (author), Vera L S Freitas (author), Pilar Jimenez (author), Maria Victoria Roux (author), Pilar Cabildo (author), Rosa M Claramunt (author), Jose Elguero (author)
Formato: article
Idioma:eng
Publicado em: 2010
Assuntos:
Química física, Química
Physical chemistry, Chemical sciences
Texto completo:https://repositorio-aberto.up.pt/handle/10216/94750
País:Portugal
Oai:oai:repositorio-aberto.up.pt:10216/94750

Texto Completo

https://repositorio-aberto.up.pt/handle/10216/94750

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