Theoretical investigation of 1,4-dioxane complexes with water in the chair conformation by semiempiric MNDO/PM3 method

The structure and relative stability of 1,4-dioxane-water, (Diox)n·(H2O )m (n = 1, 2, m = 1–6), molecular complexes have been calculated by semiempirical MNDO/PM3 method. A considerable variety of (Diox)n·(H2O )m isomeric structures was stated. The mean energy of ODiox…HW-OW hydrogen bond in (Diox)n·(H2O)m complexes formed by 1,4-dioxane molecules in the chair conformation amounts to −2.293 ± 0.210 kcal/mol with the average bond length 2.797 0.015 A.