Effect of hydrated dioxin on the physical and geometrical parameters of some amino acids

Abstract

Dioxin, which is hardly hydrated is supposed to hydrate with four water molecules at HF/3-21G∗ ∗ ab initio level of theory, then supposed to interact with aspartic acid at the same level of theory. The changes in the total dipole moment, HOMO/LUMO band gap energy and geometrical parameters were calculated and recorded. Results indicated that slight changes are noticed in the geometrical parameters of COOH while no changes in the NH2 group. The total dipole moment has increased while band gap energy has decreased for aspartic acid after interaction with hydrated dioxin, which indicates that it could be interacts further with its surrounding molecules. Finally a shift in the C=O stretching toward lower wavenumbers is recorded as a result of interaction. The tetrahydrated dioxin is then interacted with glycine and tryptophan. Results indicate that tryptophan is not affected while the reactivity of glycine is increased as a result of interaction with hydrated dioxin. It is concluded that hydrated dioxin has selective effects upon amino acids; its effects are not equally affecting amino acids.