Complexation with hydroxy host compounds. Part. 4. Structures and thermal stabilities of inclusion compounds with dioxane as the guest

Abstract

Structures of the inclusion compounds of five hydroxy-containing hosts with dioxane have been solved. Crystal data: 1, monoclinic, C2/c, a= 8.648(1)Å, b= 16.551(1)Å, c= 17.038(4)Å, β= 90°, V= 2398.64 ų, Z= 4; 2, triclinic, P, a= 8.441 (8)Å, b= 10.544(2)Å, c= 11.562(2)Å, α=67.47(1)°, β= 83.96(5)°, γ= 89.08(5)°, V= 944.94 ų, Z= 2; 3, triclinic, P, a= 9.378(7)Å, b= 11.851 (2)Å, c= 14.891 (2)Å, α= 87.85(1)°, β= 81.05(1)°, γ= 87.65(1)°, V= 1632.77 ų, Z= 1; 4, triclinic, P, a= 9.298(4)Å, b= 12.577(9)Å, c= 12.859(6)Å, α= 115.63(5)°, β= 90.99(3)°, γ= 92.34(5)°, V= 1353.51 ų, Z= 2; 5, triclinic, P, a= 8.8337(1)Å, b= 8.646(3)Å, c= 11.700(3)Å, α= 108.22(25)°, β= 94.22(2)°, γ=99.82(2)°, V= 781.52 ų, Z= 1. Host–guest hydrogen bonds are observed in all structures and a host–host hydrogen bond in structure 3. O ⋯ O distances are between 2.703 and 2.865 Å. Thermal analysis revealed the strength of binding of the dioxane molecules. The energy of the guest molecules was evaluated using the method of atom–atom potentials. A correlation was observed between the minimum energy of the guest molecule and the enthalpy of the guest release reaction for 1–4.