Theoretical study on the acid hydrolysis of aliphatic and aromatic amides

被引：0

作者：

Estudio teórico sobre la hidrólisis ácida de amidas alifáticas y aromáticas

机构：

[1] Departamento de Ingeniería Química, Universidad Tecnológica Nacional, Facultad Regional Córdoba, Ciudad Universitaria (X5016ZAA). Córdoba, Av. Cruz Roja Argentina esquina Maestro López

来源：

| 1600年 / Centro de Informacion Tecnologica卷 / 24期

关键词：

Acid hydrolysis; Aliphatic amide; Aromatic amide; Austin Model; Density functional theory;

D O I：

10.4067/S0718-07642013000300005

中图分类号：

学科分类号：

摘要：

A comparative theoretical study of reactivity of the aliphatic amides Acetamide and N-methylacetamide and of the aromatic amides Benzamide and N-methylbenzamide for the hydrolysis reaction catalyzed by acid. This is done through the analysis of intermediates of reactions. The geometry of all species involved in the hydrolysis was determined and the energies of all reagents and products were calculated. Two methods of electronic structure, density functional theory (DFT) and the Austin Model 1 (AM1) were used. The calculated values were compared with experimental and literature data. Following the same procedure, the geometric parameters and energies of reaction intermediates were determined, observing greater stability for the aliphatic intermediate, with lower energy compared with the aromatic substances.

引用

页码：35 / 40

页数：5

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