versión On-line ISSN 0718-0764
ENSUNCHO, Adolfo E; LOPEZ, Jesús M y CARRIAZO, José G. Interaction Energies and Equilibrium Geometries for Clusters 1,2-propanediol with 3, 4, 5 and 6 Water Molecules . Inf. tecnol. [online]. 2011, vol.22, n.6, pp.95-102. ISSN 0718-0764. http://dx.doi.org/10.4067/S0718-07642011000600010.
The equilibrium geometries and interaction energies in clusters of 1,2-propanediol with 3,4,5 and 6 water molecules were evaluated. This was done to better comprehend the predominant interactions existing at molecular level in aliphatic diols with water. The clusters were stochastically generated and selected by using a modified metropolis acceptance test implemented in the S imulated A nnealing program with Quantum E nergy software. The geometry of these systems was optimized by B3LYP/6-31G(d) calculations. The different generated configurations were characterized by the preferential formation of cyclic geometries. In these geometries, the primary hydrogen bonds have a fundamental role on the stability and probability of existence of these molecular aggregates.
Palabras clave : interaction energies; cluster; hydrogen bond; 1,2-propanediol.