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

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

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Acknowledgements

The authors greatly thank Professor Jay William Ponder for providing the Tinker programs. This work was supported by the grant from the National Natural Science Foundation of China (Nos. 21133005 and 20703022) and the Foundation of Education Bureau of Liaoning Province of China (No. 2009T057).

Supplementary materials

Tab.1

Table S1. The charge distribution of H₂O₂(H₂O)₂

	W2-cyclic-A	W2-cyclic-B	W2-cyclic-C		W2-cyclic-A	W2-cyclic-B	W2-cyclic-C
qO1	0.0242	0.0233	0.0231	qOw5-Hw6	-0.1452	-0.1464	-0.1452
qH2	0.3801	0.3758	0.3749	qOw5-Hw7	-0.1508	-0.1496	-0.1510
qO3	0.0214	0.0227	0.0232	qOw8-Hw9	-0.1501	-0.1506	-0.1495
qH4	0.3314	0.3326	0.3325	qOw8-Hw10	-0.1462	-0.1451	-0.1462
qOw5	0.1024	0.1032	0.1020	qlpO1	-0.1513	-0.1556	-0.1636
qHw6	0.4116	0.3805	0.4083	qlpO1’	-0.1552	-0.1621	-0.1561
qHw7	0.2667	0.2871	0.2646	qlpO3	-0.1691	-0.1554	-0.1559
qOw8	0.1034	0.1017	0.1028	qlpO3′	-0.1577	-0.1563	-0.1539
qHw9	0.2799	0.2673	0.2846	qlpOw5	-0.2649	-0.2034	-0.2678
qHw10	0.3908	0.4082	0.3822	qlpOw5′	-0.2198	-0.2714	-0.2109
qO1-H2	-0.0434	-0.0430	-0.0430	qlpOw8	-0.2696	-0.2157	-0.2665
qO1-O3	-0.0388	-0.0404	-0.0397	qlpOw8’	-0.2081	-0.2658	-0.2073
qO3-H4	-0.0419	-0.0415	-0.0415

Tab.2

Table S2. The charge distribution of H₂O₂(H₂O)₃

	W3-cyclic-A	W3-cyclic-B	W3-cyclic-C	W3-cyclic-D
qO1	0.0219	0.0220	0.0227	0.0229
qH2	0.3806	0.3797	0.3817	0.3825
qO3	0.0225	0.0225	0.0228	0.0223
qH4	0.3306	0.3308	0.3318	0.3325
qOw5	0.1032	0.1032	0.1027	0.1029
qHw6	0.4479	0.4481	0.4315	0.4222
qHw7	0.2459	0.2472	0.2567	0.2651
qOw8	0.1066	0.1065	0.1048	0.1044
qHw9	0.2624	0.2631	0.2624	0.2617
qHw10	0.4496	0.4485	0.4288	0.4283
qOw11	0.1047	0.1046	0.1038	0.1042
qHw12	0.2989	0.2972	0.2810	0.2819
qHw13	0.3882	0.3878	0.4022	0.4019
qO1-H2	-0.0432	-0.0431	-0.0435	-0.0435
qO1-O3	-0.0418	-0.0419	-0.0411	-0.0418
qO3-H4	-0.0416	-0.0416	-0.0416	-0.0417
qOw5-Hw6	-0.1437	-0.1438	-0.1437	-0.1449
qOw5-Hw7	-0.1529	-0.1527	-0.1518	-0.1512
qOw8-Hw9	-0.1526	-0.1525	-0.1521	-0.1518
qOw8-Hw10	-0.1444	-0.1446	-0.1451	-0.1444
qOw11-Hw12	-0.1493	-0.1493	-0.1502	-0.1504
qOw11-Hw13	-0.1443	-0.1444	-0.1455	-0.1459
qlpO1	-0.1599	-0.1599	-0.1655	-0.1645
qlpO1’	-0.1568	-0.1568	-0.1565	-0.1557
qlpO3	-0.1561	-0.1558	-0.1555	-0.1560
qlpO3′	-0.1563	-0.1562	-0.1554	-0.1571
qlpOw5	-0.2788	-0.2244	-0.2250	-0.2273
qlpOw5′	-0.2216	-0.2775	-0.2704	-0.2668
qlpOw8	-0.2895	-0.2328	-0.2146	-0.2771
qlpOw8’	-0.2320	-0.2883	-0.2843	-0.2212
qlpOw11	-0.2180	-0.2187	-0.2684	-0.2142
qlpOw11’	-0.2802	-0.2772	-0.2228	-0.2776

Tab.3

Table S3. The charge distribution of H₂O₂(H₂O)₄

	W4-cyclic-A	W4-cyclic-B	W4-open-C	W4-prism-D
qO1	0.0216	0.0216	0.0220	0.0222
qH2	0.3817	0.3817	0.3827	0.3843
qO3	0.0224	0.0224	0.0220	0.0223
qH4	0.3320	0.3321	0.3328	0.3340
qOw5	0.1036	0.1030	0.1018	0.1046
qHw6	0.2972	0.4468	0.2905	0.3426
qHw7	0.3859	0.2483	0.3670	0.3658
qOw8	0.1050	0.1053	0.1061	0.1033
qHw9	0.2620	0.2592	0.4090	0.3590
qHw10	0.4435	0.4485	0.3048	0.3140
qOw11	0.1053	0.1050	0.1051	0.1069
qHw12	0.4484	0.2619	0.4573	0.2754
qHw13	0.2593	0.4436	0.2525	0.4323
qOw14	0.1030	0.1036	0.1033	0.1027
qHw15	0.4468	0.3858	0.2498	0.3800
qHw16	0.2483	0.2974	0.4472	0.2947
qO1-H2	-0.0433	-0.0433	-0.0432	-0.0431
qO1-O3	-0.0425	-0.0425	-0.0415	-0.0414
qO3-H4	-0.0417	-0.0417	-0.0417	-0.0417
qOw5-Hw6	-0.1493	-0.1429	-0.1487	-0.1500
qOw5-Hw7	-0.1443	-0.1527	-0.1448	-0.1491
qOw8-Hw9	-0.1523	-0.1526	-0.1463	-0.1486
qOw8-Hw10	-0.1435	-0.1434	-0.1507	-0.1506
qOw11-Hw12	-0.1434	-0.1523	-0.1429	-0.1516
qOw11-Hw13	-0.1526	-0.1435	-0.1528	-0.1446
qOw14-Hw15	-0.1429	-0.1443	-0.1526	-0.1444
qOw14-Hw16	-0.1527	-0.1493	-0.1431	-0.1490
qlpO1	-0.1569	-0.1611	-0.1569	-0.1602
qlpO1’	-0.1611	-0.1569	-0.1610	-0.1560
qlpO3	-0.1567	-0.1556	-0.1574	-0.1638
qlpO3′	-0.1556	-0.1567	-0.1577	-0.1565
qlpOw5	-0.2862	-0.2216	-0.2673	-0.2903
qlpOw5′	-0.2069	-0.2809	-0.1987	-0.2236
qlpOw8	-0.2213	-0.2205	-0.2201	-0.2647
qlpOw8’	-0.2933	-0.2965	-0.3027	-0.2125
qlpOw11	-0.2205	-0.2935	-0.2260	-0.2579
qlpOw11’	-0.2964	-0.2212	-0.2932	-0.2604
qlpOw14	-0.2809	-0.2863	-0.2244	-0.2775
qlpOw14’	-0.2216	-0.2069	-0.2802	-0.2066

Tab.4

Table S4. The charge distribution of H₂O₂(H₂O)₅

	W5-prism-A	W5-prism-C		W5-prism-A	W5-prism-C
qO1	0.0220	0.0231	qOw5-Hw7	-0.1470	-0.1485
qH2	0.3314	0.3910	qOw8-Hw9	-0.1511	-0.1507
qO3	0.0229	0.0211	qOw8-Hw10	-0.1459	-0.1495
qH4	0.3791	0.3312	qOw11-Hw12	-0.1543	-0.1500
qOw5	0.1032	0.1055	qOw11-Hw13	-0.1433	-0.1521
qHw6	0.3028	0.3872	qOw14-Hw15	-0.1516	-0.1444
qHw7	0.3901	0.3375	qOw14-Hw16	-0.1456	-0.1486
qOw8	0.1048	0.1047	qOw17-Hw18	-0.1475	-0.1480
qHw9	0.2739	0.3490	qOw17-Hw19	-0.1500	-0.1502
qHw10	0.4167	0.3437	qlpO1	-0.1583	-0.1469
qOw11	0.1114	0.1067	qlpO1’	-0.1578	-0.1579
qHw12	0.2642	0.2672	qlpO3	-0.1585	-0.1555
qHw13	0.4989	0.4381	qlpO3′	-0.1563	-0.1587
qOw14	0.1084	0.1050	qlpOw5	-0.2203	-0.1693
qHw15	0.3074	0.3281	qlpOw5′	-0.2787	-0.2328
qHw16	0.4337	0.3744	qlpOw8	-0.2322	-0.2982
qOw17	0.1050	0.1067	qlpOw8’	-0.2661	-0.2171
qHw18	0.3864	0.2975	qlpOw11	-0.2844	-0.2809
qHw19	0.3144	0.4017	qlpOw11’	-0.2925	-0.2564
qO1-H2	-0.0417	-0.0431	qlpOw14	-0.3295	-0.2590
qO1-O3	-0.0400	-0.0404	qlpOw14’	-0.2228	-0.2948
qO3-H4	-0.0430	-0.0416	qlpOw17	-0.2156	-0.2161
qOw5-Hw6	-0.1500	0.0231	qlpOw17’	-0.2926	-0.2577

Tab.5

Table S5. The charge distribution of H₂O₂(H₂O)₆

	W6-cage-A	W6-cage-E		W6-cage-A	W6-cage-E
qO1	0.0186	0.0227	qOw8-Hw9	-0.1469	-0.1504
qH2	0.3630	0.3916	qOw8-Hw10	-0.1505	-0.1494
qO3	0.0230	0.0206	qOw11-Hw12	-0.1461	-0.1522
qH4	0.3675	0.3289	qOw11-Hw13	-0.1504	-0.1445
qOw5	0.1092	0.1053	qOw14-Hw15	-0.1513	-0.1513
qHw6	0.3026	0.3678	qOw14-Hw16	-0.1444	-0.1484
qHw7	0.4309	0.3358	qOw17-Hw18	-0.1438	-0.1437
qOw8	0.1061	0.1065	qOw17-Hw19	-0.1532	-0.1521
qHw9	0.4031	0.3476	qOw20-Hw21	-0.1496	-0.1489
qHw10	0.3110	0.3734	qOw20-Hw22	-0.1496	-0.1456
qOw11	0.1038	0.1081	qlpO1	-0.1619	-0.1562
qHw12	0.4015	0.2745	qlpO1’	-0.1710	-0.1595
qHw13	0.2802	0.4466	qlpO3	-0.1564	-0.1643
qOw14	0.1018	0.1061	qlpO3′	-0.1550	-0.1578
qHw15	0.2610	0.3422	qlpOw5	-0.2772	-0.2985
qHw16	0.4133	0.3909	qlpOw5′	-0.2705	-0.2136
qOw17	0.1089	0.1038	qlpOw8	-0.2153	-0.3004
qHw18	0.4652	0.4347	qlpOw8’	-0.3076	-0.2273
qHw19	0.2681	0.2518	qlpOw11	-0.2277	-0.2697
qOw20	0.1038	0.1056	qlpOw11’	-0.2615	-0.2628
qHw21	0.3511	0.3071	qlpOw14	-0.2661	-0.2387
qHw22	0.3517	0.3807	qlpOw14’	-0.2142	-0.3009
qO1-H2	-0.0427	-0.0431	qlpOw17	-0.2784	-0.2207
qO1-O3	-0.0425	-0.0411	qlpOw17’	-0.2667	-0.2738
qO3-H4	-0.0427	-0.0417	qlpOw20	-0.2266	-0.2468
qOw5-Hw6	-0.1510	-0.1485	qlpOw20’	-0.2807	-0.2521
qOw5-Hw7	-0.1440	-0.1482

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