Electronic Supplementary Information DFT Characterization on the Mechanism of Water Splitting Catalyzed by Single-Ru-substituted Polyoxometalates
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- Αγαθων Βασιλειάδης
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1 Electronic Supplementary Information DFT Characterization on the Mechanism of Water Splitting Catalyzed by Single-Ru-substituted Polyoxometalates Zhong-Ling Lang, Guo-Chun Yang, Na-Na Ma, Shi-Zheng Wen, Li-Kai Yan, Wei Guan* and Zhong-Min Su* Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun , People s Republic of China The material enclosed in the electronic supplementary information is organized as following: 1. Important HOMOs and LUMOs for [Ru III (H 2 O)SiW 11 O 39 ] 5 (1) complex computed at the B3LYP level in gas phase. (Fig. S1, page S2) 2. Important HOMOs and LUMOs for [Ru IV (H 2 O)SiW 11 O 39 ] 4 (2) complex computed at the B3LYP level in gas phase. (Fig. S2, page S2) 3. The two highest singly occupied π* molecular orbitals and the spin density distribution of [Ru IV -(OO)-POM] 6. (Fig. S3, page S3) 4. Calculated Mulliken atomic charges (e) of the Ru, O a, O w atoms in pathways a, b, and c. (Table S1, page S3) 5. Calculated energy profile for the O O bond formation by pathway a, b, and c. The relative energies with solvation correction at M06(SMD)[6-311+g ** /LANL2DZ(W, Ru)] level are given in kcal/mol. (Fig. S4, page S4) 6. The calculated relative energy of some important intermediates in different spin states at B3LYP(SMD)[6-311+g ** /LANL2DZ(W, Ru)] level. (Table S2, page S5) 7. The Cartesian coordinates (xyz) for all optimized structures are presented. (page S5-S44) 8. The complete reference 37. (page S44) S1
2 Fig. S1 Important HOMOs and LUMOs for [Ru III (H 2 O)SiW 11 O 39 ] 5- (1) complex computed at the B3LYP level in gas phase. Fig. S2 Important HOMOs and LUMOs for [Ru IV (H 2 O)SiW 11 O 39 ] 4- (2) complex computed at the B3LYP level in gas phase. S2
![Fig. S3 The two highest singly occupied π* molecular orbitals and the spin density distribution of [Ru IV (OO)SiW 11 O 39 ] 6 (5).](/docs-images/91/105480755/images/3-0.jpg "Table S1 Calculated Mulliken atomic charges (e) of the Ru, O a, O w atoms in pathways a, b, and c charge atom 3 a/b/c TS1 a/b/c 4H a/b/c Ru 1.26 1.00 0.88 pathway a O a -0.48-0.43-0.38 O w -0.68-0.")
3 Fig. S3 The two highest singly occupied π* molecular orbitals and the spin density distribution of [Ru IV (OO)SiW 11 O 39 ] 6 (5). Table S1 Calculated Mulliken atomic charges (e) of the Ru, O a, O w atoms in pathways a, b, and c charge atom 3 a/b/c TS1 a/b/c 4H a/b/c Ru pathway a O a O w Ru pathway b O a O w Ru pathway c O a O w S3
4 Fig. S4 Calculated energy profile for the O-O bond formation by pathways a, b, and c. The relative energies with solvation correction at UM06(SMD)/[6-311+g**/LANL2DZ(W, Ru)] level are given in kcal/mol. S4
5 Table S2 The Calculated relative energy of some important intermediates in different spin states at B3LYP(SMD)[6-311+g ** /LANL2DZ(W, Ru)] level. complex Spin state Relative energy (kcal/mol) 3 Doublet 0.00 Quartet Doublet 0.00 Quartet Triplet 0.00 BS Singlet Singlet 9.43 Quintet Singlet -η Quartet 0.00 Doublet Sextet Doublet -η Optimized coordinates (xyz) optimized in gas phase 1([Ru III (H 2 O)SiW 11 O 39 ] 5- ) (Multiplicity = 2) 55 O Si O O Ru O W O W O W O O O W O W O O W O S5
6 O O W O W O W O O O O O O W O O O O W O O O O O O O O O O O O O H H ([Ru IV (H 2 O)SiW 11 O 39 ] 4- ) (Multiplicity = 3) 55 O Si O O Ru O W S6
7 O W O W O O O W O W O O W O O O W O W O W O O O O O O W O O O O W O O O O O O O O O O O S7
8 O O H H ([Ru V (O a )SiW 11 O 39 ] 5- ) (Multiplicity = 2) 53 O O O O W W W W W W W W W W W O O O O O O O O O O O O O O O O O O O O O O S8
9 O O O O O O O O O O O O O Si Ru O (Multiplicity = 2) 55 O O O O W W W W W W W W W W W O O O O O O O O O O S9
10 O O O O O O O O O O O O O O O O O O O O O O O O O Si Ru O O H a (Multiplicity = 2) 56 O O O O W W W W W W W S10
11 W W W W O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Si Ru O O H S11
12 H TS1 a (Multiplicity = 2) 56 O O O O W W W W W W W W W W W O O O O O O O O O O O O O O O O O O O O O O O O O S12
13 O O O O O O O O O O Si Ru O O H H H a (Multiplicity = 2) 56 O O O O W W W W W W W W W W W O O O O O O O O O O S13
14 O O O O O O O O O O O O O O O O O O O O O O O O O Si Ru O O H H b (Multiplicity = 2) 56 O O O O W W W W W W S14
15 W W W W W O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Si Ru O O S15
16 H H TS1 b (Multiplicity = 2) 56 O O O O W W W W W W W W W W W O O O O O O O O O O O O O O O O O O O O O O O O S16
17 O O O O O O O O O O O Si Ru O O H H H b (Multiplicity = 2) 56 O O O O W W W W W W W W W W W O O O O O O O O O S17
18 O O O O O O O O O O O O O O O O O O O O O O O O O O Si Ru O O H H c (Multiplicity = 2) 59 O O O O W W W W W S18
19 W W W W W W O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Si Ru O S19
20 O H H O H H TS1 c (Multiplicity = 2) 59 O O O O W W W W W W W W W W W O O O O O O O O O O O O O O O O O O O O S20
21 O O O O O O O O O O O O O O O Si Ru O O H H O H H H c (Multiplicity = 2) 59 O O O O W W W W W W W W W W W O O S21
22 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Si Ru O O H H O H H ox (Multiplicity = 3) S22
23 55 O O O O W W W W W W W W W W W O O O O O O O O O O O O O O O O O O O O O O O O O O O O S23
24 O O O O O O O Si Ru O O H TS2 (Multiplicity = 3) 55 O O O O W W W W W W W W W W W O O O O O O O O O O O O O O S24
25 O O O O O O O O O O O O O O O O O O O O O Si Ru O O H ox -H 2 O(Multiplicity = 3) 58 O O O O W W W W W W W W W W W S25
26 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Si Ru O O H O H H S26
27 TS2' (Multiplicity = 3) 58 O O O O W W W W W W W W W W W O O O O O O O O O O O O O O O O O O O O O O O O O O O S27
28 O O O O O O O O Si Ru O O H O H H ([Ru IV (η 2 -OO)SiW 11 O 39 ] 6- ) (Multiplicity = 1) 54 O O O O W W W W W W W W W W W O O O O O O O O O O S28
29 O O O O O O O O O O O O O O O O O O O O O O O O O Si Ru O O ([Ru IV (η 1 -OO)SiW 11 O 39 ] 6- ) (Multiplicity = 1) 54 O O O O W W W W W W W W S29
30 W W W O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Si Ru O O [Ru IV (η 1 -OO)SiW 11 O 39 ] 6- (Multiplicity = 3) S30
31 54 O O O O W W W W W W W W W W W O O O O O O O O O O O O O O O O O O O O O O O O O O O O S31
32 O O O O O O O Si Ru O O [Ru IV (η 1 -OO)SiW 11 O 39 ] 6- (Multiplicity = 5) 54 O O O O W W W W W W W W W W W O O O O O O O O O O O O O O O S32
33 O O O O O O O O O O O O O O O O O O O O Si Ru O O ([Ru V (η 2 -OO)SiW 11 O 39 ] 5- ) (Multiplicity = 2) 54 W W W W W W W W W W W O O O O O O S33
34 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Ru Si ([Ru V (η 1 -OO)SiW 11 O 39 ] 5- ) (Multiplicity = 2) 54 O O O O S34
35 W W W W W W W W W W W O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O S35
36 O O Si Ru O O ([Ru V (η 1 -OO)SiW 11 O 39 ] 5- ) (Multiplicity = 4) 54 O O O O W W W W W W W W W W W O O O O O O O O O O O O O O O O O O O O S36
37 O O O O O O O O O O O O O O O Si Ru O O ([Ru V (η 1 -OO)SiW 11 O 39 ] 5- ) (Multiplicity = 6) 54 O O O O W W W W W W W W W W W O O O O O O O S37
38 O O O O O O O O O O O O O O O O O O O O O O O O O O O O Si Ru O O TS3 (Multiplicity = 4) 57 O O O O W W W W W S38
39 W W W W W W O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Si Ru O S39
40 O O H H a (Ge) (Multiplicity = 2) 56 O O O O W W W W W W W W W W W O O O O O O O O O O O O O O O O O O O O O O S40
41 O O O O O O O O O O O O O Ru O O H H Ge TS1 a (Ge) (Multiplicity = 2) 56 O O O O W W W W W W W W W W W O O O O O O O S41
42 O O O O O O O O O O O O O O O O O O O O O O O O O O O O Ru O O H H Ge H a (Ge) (Multiplicity = 2) 56 O O O O W W W S42
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Electronic, Crystal Chemistry, and Nonlinear Optical Property Relationships. or W, and D = P or V)
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Supporting Information Wiley-VCH 27 69451 Weinheim, Germany Supplementary Figure 1. Synthetic results as detected by XRD (Cu-Kα). Simulation pattern of MCM-68 Relative Intensity / a.u. YNU-2P Conventional
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9.4 6.60. 8.6 8.8 9.29 20.04 29.6 0.07 6. 40.92 4.64 06.0 6.29 6.0-0.00 Supplementary Information Conformational Analysis, Experimental and GIA-DFT C NMR Chemical Shift Calculation on 2 -Hydroxy-,4,-trimethoxy-chalcone
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SUPPRTING INFRMATIN Dihydroxylation of lefins Catalyzed by Zeolite-Confined smium Nanoclusters: A Novel, Effective, Reusable and Eco-Friendly Method for Preparation of 1,2-cis-Diols Önder Metin,*,a Nurdan
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College of Life Science, Dalian Nationalities University, Dalian , PR China.
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chlorostibine Iou-Sheng Ke and François P. Gabbai Department of Chemistry, Texas A&M University, College Station, TX
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# Institute of Chemistry of the Academy of Sciences of Republic of Moldova, Academiei Str. 3,
Supporting Information for Vanadium(V) complexes with substituted 1,5-bis(2- hydroxybenzaldehyde)carbohydrazones and their use as catalyst precursors in oxidation of cyclohexane Diana Dragancea, # Natalia
Department of Chemical Organic Technology and Petrochemistry, Silesian University of Technology, Krzywoustego 4, Gliwice, Poland
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