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Theoretical study on the hydration of hydrogen peroxide in terms ofab initio method and atom-bond electronegativity equalization method fused into molecular mechanics
Theoretical study on the hydration of hydrogen peroxide in terms ofab initio method and atom-bond electronegativity equalization method fused into molecular mechanics
In this paper, the interaction between hydrogenperoxide (HP) and water were systemically studied byatom-bond electronegativity equalization method fusedinto molecular mechanics (ABEEM/MM) and ab initiomethod. The results show that the optimized geometries, interaction energies and dipole moments ofhydrated HP clusters HP(H2O)n (n=1–6) calculatedby ABEEM/MM model are fairly consistent with theMP2/aug-cc-pVTZ//MP2/aug-cc-pVDZ results. TheABEEM/MM results indicate that n= 4 is the transitionstate structure from 2D planar structure to 3D networkstructure. The variations of the average hydrogen bondlength with the increasing number of water moleculesgiven by ABEEM/MM model agree well with those ofab initio studies. Moreover, the radial distributionfunctions (RDFs) of water molecule around HP in HPaqueous solution have been analyzed in detail. It can beconfirmed that HP is a good proton donor and poorproton acceptor in aqueous solution by analysis of theRDFs.
