Theoretical study on the hydration of hydrogen peroxide in terms of <italic>ab initio</italic> method and atom-bond electronegativity equalization method fused into molecular mechanics

doi:10.1007/s11458-011-0259-0

Front Chem Chin

2011, Vol. 6

Issue (4) : 287-299 https://doi.org/10.1007/s11458-011-0259-0

RESEARCH ARTICLE

Theoretical study on the hydration of hydrogen peroxide in terms of ab initio method and atom-bond electronegativity equalization method fused into molecular mechanics

Chunyang YU(

), Lidong GONG(

), Zhongzhi YANG(

)

School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, China

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Abstract

In this paper, the interaction between hydrogen peroxide (HP) and water were systemically studied by atom-bond electronegativity equalization method fused into molecular mechanics (ABEEM/MM) and ab initio method. The results show that the optimized geometries, interaction energies and dipole moments of hydrated HP clusters HP(H₂O)_n (n = 1–6) calculated by ABEEM/MM model are fairly consistent with the MP2/aug-cc-pVTZ//MP2/aug-cc-pVDZ results. The ABEEM/MM results indicate that n = 4 is the transition state structure from 2D planar structure to 3D network structure. The variations of the average hydrogen bond length with the increasing number of water molecules given by ABEEM/MM model agree well with those of ab initio studies. Moreover, the radial distribution functions (RDFs) of water molecule around HP in HP aqueous solution have been analyzed in detail. It can be confirmed that HP is a good proton donor and poor proton acceptor in aqueous solution by analysis of the RDFs.

Keywords ABEEM/MM model ab initio calculation hydrogen peroxide water

Corresponding Author(s): YU Chunyang,Email:chunyangyu@163.com; GONG Lidong,Email:gongjw@lnnu.edu.cn; YANG Zhongzhi,Email:zzyang@lnnu.edu.cn

Issue Date: 05 December 2011

Cite this article:

Chunyang YU,Lidong GONG,Zhongzhi YANG. Theoretical study on the hydration of hydrogen peroxide in terms of ab initio method and atom-bond electronegativity equalization method fused into molecular mechanics[J]. Front Chem Chin, 2011, 6(4): 287-299.

URL:

https://academic.hep.com.cn/fcc/EN/10.1007/s11458-011-0259-0
https://academic.hep.com.cn/fcc/EN/Y2011/V6/I4/287

Fig.1 The fitted hydrogen bond functions and . The fitted data are in parentheses.

Fig.2 The optimized geometries of HO–HO dimers by ABEEM/MM model, MP2/aug-cc-pVDZ, and MP2/aug-cc-pVDZ (CP) methods. All distances are in ? and angles are in degrees units.

Tab.1 Interaction energies of HO–HO dimer (kcal/mol).

Tab.2 ABEEM charge distributions of complexes W1-A and W1-B, isolated HO and HO

Tab.3 Interaction energies of HO(HO) ( = 2-6) clusters (kcal/mol)

Fig.3 The optimized geometries of HO(HO) clusters by ABEEM/MM model, MP2/aug-cc-pVDZ, and MP2/aug-cc-pVDZ (CP) methods. All distances are in ? and angles are in degrees units.

Fig.4 The optimized geometries of HO(HO) clusters by ABEEM/MM model, MP2/aug-cc-pVDZ, and MP2/aug-cc-pVDZ (CP) methods.

Fig.5 Variation of the average H-bond length with the increasing number of water molecules. (a) O-Hw (b) H-Ow. All distances are in ? units.

Fig.6 Correlation of dipole moments of HO(HO) (=1-6) clusters between and ABEEM/MM model.

Fig.7 Radial distribution functions at 298.15 K for the HP aqueous solution by ABEEM/MM/MD model. (a) g; (b) g.

Table S1. The charge distribution of HO(HO)

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