Catalytic performance of a dicopper-oxo complex for methane hydroxylation
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1 Supporting Information Catalytic performance of a dicopper-oxo complex for methane hydroxylation Yuta Hori, Yoshihito Shiota, * Tomokazu Tsuji, Masahito Kodera, and Kazunari Yoshizawa * Institute for Materials Chemistry and Engineering and IRCCS, Kyushu University, Fukuoka , Japan Department of Molecular Chemistry and Biochemistry, Doshisha University, Kyotanabe Kyoto , Japan * To whom all correspondence should be addressed ( shiota@ms.ifoc.kyushu-u.ac.jp, k azunari@ms.ifoc.kyushu-u.ac.jp). S1
2 Table of Contents: Figure S1. Computed energy diagram including the solvent effect of water for the methane hydroxylation catalyzed by 1. Relative energies respect to reactant complex (RC), measured from 1 and methane in the triplet and open-shell singlet states, are in kcal/mol. The implicit solvent effect of water (dielectric constant = 78.39) was predicted by using the polarized continuum model (SCRF = PCM) implemented with the Gaussian 09 package. Figure S2. Computed energy diagrams for methyl intermediate (MI) to product complex (PC) with another pathway via radical intermediate (RI) in the triplet state. Relative energies respect to MI are in kcal/mol. The parenthesis values are energies including the solvent effect of water. Figure S3. Computed energy diagram for the methane hydroxylation catalyzed by 1 in the quintet state. Relative energies respect to reactant complex (RC) measured from 1 and methane are in kcal/mol. Table S1. Cartesian coordinates of B in the triplet state. Table S2. Cartesian coordinates of B in the singlet state. Table S3. Cartesian coordinates of C in the triplet state. Table S4. Cartesian coordinates of C in the singlet state. Table S5. Cartesian coordinates of 1 in the triplet state. Table S6. Cartesian coordinates of 1 in the singlet state. Table S7. Cartesian coordinates of RC in the triplet state. S2
3 Table S8. Cartesian coordinates of RC in the singlet state. Table S9. Cartesian coordinates of TS1 in the triplet state. Table S10. Cartesian coordinates of TS1 in the singlet state. Table S11. Cartesian coordinates of TS1 in the triplet state. Table S12. Cartesian coordinates of TS1 in the singlet state. Table S13. Cartesian coordinates of MI in the triplet state. Table S14. Cartesian coordinates of MI in the singlet state. Table S15. Cartesian coordinates of TS2 in the triplet state. Table S16. Cartesian coordinates of TS2 in the singlet state. Table S17. Cartesian coordinates of PC in the triplet state. Table S18. Cartesian coordinates of PC in the singlet state. Table S19. Cartesian coordinates of FC in the triplet state. Table S20. Cartesian coordinates of FC in the singlet state. Table S21. Cartesian coordinates of RI in the triplet state. Table S22. Cartesian coordinates of RI in the singlet state. Table S23. Cartesian coordinates of TS2 in the triplet state. Table S24. Cartesian coordinates of TS2 in the singlet state. S3
4 Figure S1. Computed energy diagram including the solvent effect of water for the methane hydroxylation catalyzed by 1. Relative energies respect to reactant complex (RC), measured from 1 and methane in the triplet and open-shell singlet states, are in kcal/mol. The implicit solvent effect of water (dielectric constant = 78.39) was predicted by using the polarized continuum model (SCRF = PCM) implemented with the Gaussian 09 package. S4
5 Figure S2. Computed energy diagrams for methyl intermediate (MI) to product complex (PC) with another pathway via radical intermediate (RI) in the triplet state. Relative energies respect to MI are in kcal/mol. The parenthesis values are energies including the solvent effect of water. S5
6 Figure S3. Computed energy diagram for the methane hydroxylation catalyzed by 1 in the quintet state. Relative energies respect to reactant complex (RC) measured from 1 and methane are in kcal/mol. The energy of TS2 was calculated by using the obtained structure in the triplet state. S6
7 Table S1. Cartesian coordinates of B in the triplet state. angstrom Atom x y z Cu Cu O O N N N N N N N N C H C H C H C H C C H H C H C H C H S7
8 C H C C H H C C H C H C H C C H H C H C H C H C H C C H H C H C H S8
9 C H C H C C H H C C H C H C H C C H H C H H C H H S9
10 Table S2. Cartesian coordinates of B in the singlet state. angstrom Atom x y z Cu Cu O O N N N N N N N N C H C H C H C H C C H H C H C H C H S10
11 C H C C H H C C H C H C H C C H H C H C H C H C H C C H H C H C H S11
12 C H C H C C H H C C H C H C H C C H H C H H C H H S12
13 Table S3. Cartesian coordinates of C in the triplet state. angstrom Atom x y z Cu Cu O O O H O N N N N N N N N C H C H C H C H C C H H C H C S13
14 H C H C H C C H H C C H C H C H C C H H C H C H C H C H C C H H C S14
15 H C H C H C H C C H H C C H C H C H C C H H C H H C H H H S15
16 Table S4. Cartesian coordinates of C in the singlet state. angstrom Atom x y z Cu Cu O O O H O N N N N N N N N C H C H C H C H C C H H C H C S16
17 H C H C H C C H H C C H C H C H C C H H C H C H C H C H C C H H C S17
18 H C H C H C H C C H H C C H C H C H C C H H C H H C H H H S18
19 Table S5. Cartesian coordinates of 1 in the triplet state. angstrom Atom x y z Cu Cu O O O N N N N N N N N C H C H C H C H C C H H C H C H C S19
20 H C H C C H H C C H C H C H C C H H C H C H C H C H C C H H C H C S20
21 H C H C H C C H H C C H C H C H C C H H C H H C H H S21
22 Table S6. Cartesian coordinates of 1 in the singlet state. angstrom Atom x y z Cu Cu O O O N N N N N N N N C H C H C H C H C C H H C H C H C S22
23 H C H C C H H C C H C H C H C C H H C H C H C H C H C C H H C H C S23
24 H C H C H C C H H C C H C H C H C C H H C H H C H H S24
25 Table S7. Cartesian coordinates of RC in the triplet state. angstrom Atom x y z Cu Cu O O O C H H H H N N N N N N N N C H C H C H C H C C H H S25
26 C H C H C H C H C C H H C C H C H C H C C H H C H C H C H C H C C S26
27 H H C H C H C H C H C C H H C C H C H C H C C H H C H H C H H S27
28 Table S8. Cartesian coordinates of RC in the singlet state. angstrom Atom x y z Cu Cu O O O C H H H H N N N N N N N N C H C H C H C H C C H H S28
29 C H C H C H C H C C H H C C H C H C H C C H H C H C H C H C H C C S29
30 H H C H C H C H C H C C H H C C H C H C H C C H H C H H C H H S30
31 Table S9. Cartesian coordinates of TS1 in the triplet state. angstrom Atom x y z Cu Cu O O O C H H H H N N N N N N N N C H C H C H C H C C H H S31
32 C H C H C H C H C C H H C C H C H C H C C H H C H C H C H C H C C S32
33 H H C H C H C H C H C C H H C C H C H C H C C H H C H H C H H S33
34 Table S10. Cartesian coordinates of TS1 in the singlet state. angstrom Atom x y z Cu Cu O O O C H H H H N N N N N N N N C H C H C H C H C C H H S34
35 C H C H C H C H C C H H C C H C H C H C C H H C H C H C H C H C C S35
36 H H C H C H C H C H C C H H C C H C H C H C C H H C H H C H H S36
37 Table S11. Cartesian coordinates of TS1 in the triplet state. angstrom Atom x y z Cu Cu O O O C H H H H N N N N N N N N C H C H C H C H C C H H S37
38 C H C H C H C H C C H H C C H C H C H C C H H C H C H C H C H C C S38
39 H H C H C H C H C H C C H H C C H C H C H C C H H C H H C H H S39
40 Table S12. Cartesian coordinates of TS1 in the singlet state. angstrom Atom x y z Cu Cu O O O C H H H H N N N N N N N N C H C H C H C H C C H H S40
41 C H C H C H C H C C H H C C H C H C H C C H H C H C H C H C H C C S41
42 H H C H C H C H C H C C H H C C H C H C H C C H H C H H C H H S42
43 Table S13. Cartesian coordinates of MI in the triplet state. angstrom Atom x y z Cu Cu O O O C H H H H N N N N N N N N C H C H C H C H C C H H S43
44 C H C H C H C H C C H H C C H C H C H C C H H C H C H C H C H C C S44
45 H H C H C H C H C H C C H H C C H C H C H C C H H C H H C H H S45
46 Table S14. Cartesian coordinates of MI in the singlet state. angstrom Atom x y z Cu Cu O O O C H H H H N N N N N N N N C H C H C H C H C C H H S46
47 C H C H C H C H C C H H C C H C H C H C C H H C H C H C H C H C C S47
48 H H C H C H C H C H C C H H C C H C H C H C C H H C H H C H H S48
49 Table S15. Cartesian coordinates of TS2 in the triplet state. angstrom Atom x y z Cu Cu O O O C H H H H N N N N N N N N C H C H C H C H C C H H S49
50 C H C H C H C H C C H H C C H C H C H C C H H C H C H C H C H C C S50
51 H H C H C H C H C H C C H H C C H C H C H C C H H C H H C H H S51
52 Table S16. Cartesian coordinates of TS2 in the singlet state. angstrom Atom x y z Cu Cu O O O C H H H H N N N N N N N N C H C H C H C H C C H H S52
53 C H C H C H C H C C H H C C H C H C H C C H H C H C H C H C H C C S53
54 H H C H C H C H C H C C H H C C H C H C H C C H H C H H C H H S54
55 Table S17. Cartesian coordinates of PC in the triplet state. angstrom Atom x y z Cu Cu O O O C H H H H N N N N N N N N C H C H C H C H C C H H S55
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