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

作　　者：Chunyang YU Lidong GONG Zhongzhi YANG 

机构地区：[1]School of Chemistry and Chemical Engineering,Liaoning Normal University,Dalian 116029,China

出　　处：《Frontiers of Chemistry in China》2011年第4期287-299,共13页中国化学前沿（英文版）

基　　金：supported by the grant from the National Natural Science Foundation of China(Nos.21133005 and 20703022);the Foundation of Education Bureau of Liaoning Province of China(No.2009T057).

摘　　要：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(H_(2)O)_(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.

关 键 词：ABEEM/MM model ab initio calculation hydrogen peroxide water 

分 类 号：O64[理学—物理化学]