Microwave-assisted Synthesis, Crystal and Molecular Structure, and DFT Study of 1-(2-aminoethyl)-2-imidazolidinethione
Herbert Höpfl,1 Badhin Gómez,2 and Rafael Martínez-Palou*2
1 Centro de Investigaciones Químicas. Universidad Autónoma del Estado de Morelos. Av. Universidad 1001. Cuernavaca, 62210 México.
2 Programa de Ingeniería Molecular. Instituto Mexicano del Petróleo. Eje Central Lázaro Cárdenas No. 152. México, 07730, D.F., México, Tel.: (55) 91758381, Fax: (55) 91756239, E-mail: rpalou@imp.mx
]]> Recibido el 25 de mayo del 2005.
Abstract
A fast microwave-assisted procedure for synthesizing 1-(2-aminoethyl)-2-imidazolidinethione (1) is described. The crystal and molecular structure was determined. The combination of an X-ray crystallographic study and theoretical calculations (DFT) provided insight into the understanding of the high performance of this compound as low toxicity corrosion inhibitor.
Key words: imidazolidinethione, microwave, theoretical calculations, X ray crystallography.
Resumen
Se describe un método rápido de síntesis asistida por microondas para la preparación de 1-(2-aminoetil)-2-imidazolidín-tiona (1). La combinación del estudio cristalográfico por difracción de rayos X y los cálculos teóricos (DFT) proporcionan información para entender el alto desempeño de este compuesto como inhibidor de la corrosión de baja toxicidad.
Palabras clave: Imidazolidíntiona, microondas, cálculos teóricos, cristalografía de rayos X.
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