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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| Other Authors: | , , , , , , , |
| Format: | article |
| Language: | eng |
| Published: |
2010
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| Subjects: | |
| Online Access: | https://repositorio-aberto.up.pt/handle/10216/94750 |
| Country: | Portugal |
| Oai: | oai:repositorio-aberto.up.pt:10216/94750 |