A dominant homolytic O-Cl bond cleavage with low-spin triplet-state Fe(IV)=O formed is revealed in the mechanism of heme-dependent chlorite dismutase
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1 Supplementary Information to: A dominant homolytic O-Cl bond cleavage with low-spin triplet-state Fe(IV)=O formed is revealed in the mechanism of heme-dependent chlorite dismutase Shuo Sun, Ze-Sheng Li, and Shi-Lu Chen* Key Laboratory of Cluster Science of Ministry of Education, School of Chemistry, Beijing Institute of Technology, Beijing , China Fax: ; Tel: ; shlchen@bit.edu.cn Contents: 1. Supplementary tables and figures 2. The complete reference Cartesian coordinates and absolute energies of all optimized structures S1
2 1. Supplementary tables and figures Table S1 Solvation effects of stationary points Entry Stationary points Solvation effects (kcal/mol) 1 React II TS1 II, Int1 II, Int1b II, TS2 II, Int2 II, Int2b II, Prod II, Prod IV, TS II,hetero Int1 II, Int1 IV, React IV TS1 IV, Int1 IV, React VI TS1 VI, Int1 VI, S2
3 Table S2 Dispersion effects of stationary points Entry Stationary points Dispersion effects (kcal/mol) 1 React II TS1 II, Int1 II, Int1b II, TS2 II, Int2 II, Int2b II, Prod II, Prod IV, TS II,hetero Int1 II, Int1 IV, React IV TS1 IV, Int1 IV, React VI TS1 VI, Int1 VI, S3
4 Fig. S1 Optimized structure of a quartet-state intermediate formed by ferromagnetical coupling between the low-spin triplet-state Fe(IV)=O diradicaloid and Cl-O radical. S4
5 Fig. S2 Optimized structure of the quartet-state product formed by ferromagnetical coupling between low-spin Fe(III)(heme) cofactor and the triplet-state O 2. S5
6 2. The complete reference 38 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez and J. A. Pople, Gaussian 03, Revision E.01, Gaussian, Inc., Wallingford CT, S6
7 3. Cartesian coordinates and absolute energies of all optimized structures The abbreviations used here are consistent with those in the text. All energies here are the absolute energies in hartree. Frequencies are given in cm -1. React II Energy with the small basis set: Solution energy with the small basis set: Energy with larger basis sets: Zero-point energy: Dispersion effect: C C C N C C N C C N C N N Fe C C C C N C C C C C C N C C C C S7
8 C C N C C C C C C N C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H S8
9 H H H H H H H H Cl O O H H H H H H H H H H TS1 II,21 Energy with the small basis set: Solution energy with the small basis set: Energy with larger basis sets: Zero-point energy: Dispersion effect: Imaginary frequency: -311 cm 1 C C C N C C N C C N C N N S9
10 Fe C C C C N C C C C C C N C C C C C C N C C C C C C N C C C C C C H H H H H H H H H H H S10
11 H H H H H H H H H H H H H H H H H H H H H H H H H Cl O O H H H H H H H H H H S11
12 Int1 II,21 Energy with the small basis set: Solution energy with the small basis set: Energy with larger basis sets: Zero-point energy: Dispersion effect: C C C N C C N C C N C N N Fe C C C C N C C C C C C N C C C C C C N C C C S12
13 C C C N C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H S13
14 H H Cl O O H H H H H H H H H H Int1b II,21 Energy with the small basis set: Solution energy with the small basis set: Energy with larger basis sets: Zero-point energy: Dispersion effect: C C C N C C N C C N C N N Fe C C C C N C S14
15 C C C C C N C C C C C C N C C C C C C N C C C C C C H H H H H H H H H H H H H H H H H H S15
16 H H H H H H H H H H H H H H H H H H Cl O O H H H H H H H H H H TS2 II,21 Energy with the small basis set: Solution energy with the small basis set: Energy with larger basis sets: Zero-point energy: Dispersion effect: Imaginary frequency: -344 cm 1 C C C S16
17 N C C N C C N C N N Fe C C C C N C C C C C C N C C C C C C N C C C C C C N C C C C C C H S17
18 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Cl O O H H H H H H S18
19 H H H H Int2 II,21 Energy with the small basis set: Solution energy with the small basis set: Energy with larger basis sets: Zero-point energy: Dispersion effect: C C C N C C N C C N C N N Fe C C C C N C C C C C C N C C C C C S19
20 C N C C C C C C N C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H S20
21 H H H H H H H Cl O O H H H H H H H H H H Int2b II,21 Energy with the small basis set: Solution energy with the small basis set: Energy with larger basis sets: Zero-point energy: Dispersion effect: C C C N C C N C C N C N N Fe C S21
22 C C C N C C C C C C N C C C C C C N C C C C C C N C C C C C C H H H H H H H H H H H H H S22
23 H H H H H H H H H H H H H H H H H H H H H H H Cl O O H H H H H H H H H H S23
24 Prod II,21 Energy with the small basis set: Solution energy with the small basis set: Energy with larger basis sets: Zero-point energy: Dispersion effect: C C C N C C N C C N C N N Fe C C C C N C C C C C C N C C C C C C N C C C S24
25 C C C N C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H S25
26 H H Cl O O H H H H H H H H H H Prod II,41 Energy with the small basis set: Solution energy with the small basis set: Energy with larger basis sets: Zero-point energy: Dispersion effect: C C C N C C N C C N C N N Fe C C C C N S26
27 C C C C C C N C C C C C C N C C C C C C N C C C C C C H H H H H H H H H H H H H H H H H S27
28 H H H H H H H H H H H H H H H H H H H Cl O O H H H H H H H H H H TS II,hetero Energy with the small basis set: Solution energy with the small basis set: Energy with larger basis sets: Zero-point energy: Dispersion effect: Imaginary frequency: -316 cm 1 C C S28
29 C N C C N C C N C N N Fe C C C C N C C C C C C N C C C C C C N C C C C C C N C C C C C C S29
30 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Cl O O H H H H H S30
31 H H H H H Int1 II,01 Energy with the small basis set: Solution energy with the small basis set: Energy with larger basis sets: Zero-point energy: Dispersion effect: C C C N C C N C C N C N N Fe C C C C N C C C C C C N C C C C S31
32 C C N C C C C C C N C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H S32
33 H H H H H H H H Cl O O H H H H H H H H H H Int1 IV,21 Energy with the small basis set: Solution energy with the small basis set: Energy with larger basis sets: Zero-point energy: Dispersion effect: C C C N C C N C C N C N N Fe S33
34 C C C C N C C C C C C N C C C C C C N C C C C C C N C C C C C C H H H H H H H H H H H H S34
35 H H H H H H H H H H H H H H H H H H H H H H H H Cl O O H H H H H H H H H H S35
36 React IV Energy with the small basis set: Solution energy with the small basis set: Energy with larger basis sets: Zero-point energy: Dispersion effect: C C C N C C N C C N C N N Fe C C C C N C C C C C C N C C C C C C N C C C S36
37 C C C N C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H S37
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