Hydrogen bonding interaction between 1,4-dioxane and water

摘要

This work reports an interaction of 1,4-dioxane with one, two, and three water molecules using the density functional theory method at B3LYP/6- 311++G~* level. Different conformers were studied and the most stable conformer of 1,4-dioxane-(water)n (n = 1-3) complex has total energies -384.1964038, -460.6570694, and -537.1032381 hartrees with one, two, and three water molecules, respectively. Corresponding binding energy (BE) for these three most stable structures is 6.23, 16.73, and 18.11 kcal/mol. The hydrogen bonding results in red shift in O-O stretching and C-C stretching modes of 1,4-dioxane for the most stable conformer of 1,4-dioxane with one, two, and three water molecules whereas there was a blue shift in C-O symmetric stretching and C-O asymmetric stretching modes of 1,4-dioxane. The hydrogen bonding results in large red shift in bending mode of water and large blue shift in symmetric stretching and asymmetric stretching mode of water.