1,4 Dioxane - Methanol Complexation: Quantum chemical calculations and Topological analysis

Hydrogen bonded complexes between 1,4 Dioxane in its three conformers with Methanol multimers up to tetramer have been investigated theoretically using Frontier Molecular Orbital, Reduced Density Gradient Isosurface, Electrostatic potential and Atoms in molecules theory analyses. A clear distinguished features between homomolecular and heteromolecular hydrogen bonds along with classical and non-classical hydrogen bonds is observed. Using HOMO-LUMO energy gap, the stability is reported. Atoms in Molecule theoretical analyses show the presence of bond critical point in hydrogen bonds and thus the mutual penetration of those respective atoms is studied. The electron density 𝜌(𝑟), Laplacian of electron density ∇2𝜌(𝑟), were found to exceed the proposed range of literature values in some cases. The local reactivity descriptor namely Fukui and dual descriptor of the molecules were also reported. Hydrogen bond parameter which governs the hydrogen bond were calculated using Vander walls radii of acceptor and donor atoms which are participating in hydrogen bonds. Stability and strength of multimers obeys well in all analyses.