title: Molecular modeling in dioxane methanol interaction.
abstract: Molecular interaction between dioxane and methanol involves certain polar and nonpolar bonding to form a one to one complex. Interatomic distances between hydrogen and oxygen within 3 Å have been considered as hydrogen bonding. Optimizations of the structures of dioxane-methanol complexes were carried out considering any spatial orientation of a methanol molecule around a chair/boat/twisted-boat conformation of dioxane. From 45 different orientations of dioxane and water, 23 different structures with different local minima were obtained and the structural characteristics like interatomic distances, bond angles, dihedral angles, dipole moment of each complex were discussed. The most stable structure, i.e., with minimum heat of formation is found to have a chair form dioxane, one O-H…O, and two C-H…O hydrogen bonds. In general, the O-H…O hydrogen bonds have an average distance of 1.8 Å while C-H…O bonds have 2.6 Å. The binding energy of the dioxane-methanol complex is found to be a linear function of number of O-H…O and C-H…O bonds, and hydrogen bond length.
authors.affiliation: Centre of Studies in Surface Science and Technology School of Chemistry, Sambalpur University, Jyoti Vihar, 768019, India.
authors.forename: Dipti
authors.initials: D
authors.lastname: Sharma
authors.forename: Sagarika
authors.initials: S
authors.lastname: Sahoo
authors.forename: Bijay K
authors.initials: BK
authors.lastname: Mishra
mesh_terms: D003198:Computer Simulation; D004146:Dioxanes / Q000737:chemistry*; D004735:Energy Transfer; D006860:Hydrogen Bonding; D000432:Methanol / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry; D014867:Water / Q000737:chemistry
chemical_list: D004146:Dioxanes; D012997:Solvents; D014867:Water; C025223:1,4-dioxane; D000432:Methanol