Molecular modeling in dioxane methanol interaction

摘要: Molecular interaction between dioxane and methanol involves certain polar nonpolar bonding to form a one complex. Interatomic distances hydrogen oxygen within 3 A have been considered as bonding. Optimizations of the structures dioxane-methanol complexes were carried out considering any spatial orientation molecule around chair/boat/twisted-boat conformation dioxane. From 45 different orientations water, 23 with local minima obtained structural characteristics like interatomic distances, bond angles, dihedral dipole moment each complex discussed. The most stable structure, i.e., minimum heat formation is found chair dioxane, O-H…O, two C-H…O bonds. In general, O-H…O bonds an average distance 1.8 while 2.6 A. binding energy be linear function number bonds, length.