Multiscale Model for a Metal-Organic Framework: High-Spin Rebound Mechanism in the Reaction of the Oxoiron(IV) Species of Fe-MOF-74 Contents
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1 Supporting Information Multiscale Model for a Metal-Organic Framework: High-Spin Rebound Mechanism in the Reaction of the Oxoiron(IV) Species of Fe-MOF-74 Hajime Hirao*, Wilson Kwok Hung Ng, Adhitya Mangala Putra Moeljadi, and Sareeya Bureekaew Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, 21 Nanyang Link, Singapore * Corresponding author. hirao@ntu.edu.sg Contents 1. QM/MM setup 2. Calculation of bond dissociation energies 3. Raw energy data 4. Functional dependence of the H-abstraction barrier height 5. References 6. XYZ coordinates of the QM atoms in the optimized geometries S1
2 1. QM/MM setup A large honeycomb cluster model for our QM/MM study was prepared from the crystal structure provided in Ref. 1 (nchem.1956-s6.cif). In this crystal structure, iron has a hydroxide ligand (Fe(III)OH). The atom type Fe6+2 (octahedral coordinated) of UFF was used for iron atoms. 2 The bond order between an iron atom and an O atom of hydroxide was set to be 1.0, and for all bonds involving one hydrogen atom, the bond order was set to be 1.0. The bond order values used for other bonds are summarized in Table S1. Table S1. Bond order for UFF calculation Atom pair Bond order Fe-O a Fe-O b Fe-O c O a -C a O b -C a O c -C c C a -C b C b -C c C b -C d C c -C d The positions of the newly added hydrogen atoms were optimized first with UFF, while keeping the other heavy atoms frozen. For the thus optimized geometry, QEq charges of all the atoms were determined and used in subsequent calculations. 3 The QM region and the rest of the system were then defined. The QM region was located at the center of the cluster and contained three iron atoms. The central Fe(III)OH was replaced with Fe(IV)O. To simplify the electronic structure of the QM region, the other two Fe(III)OH ions were replaced by Mg 2+. As a result, the QM region had a total charge of -3. All atoms within three bonds away from the QM region were made movable during geometry optimization, while all the remaining atoms were kept fixed. No H-link atoms were added between an oxygen atom in the QM region and an iron atom outside to maintain the ionic nature of oxygen. In the case of ethane hydroxylation by Fe(IV), the system contained 2007 atoms in total, while the number of QM atoms was 94. S2
3 2. Calculation of bond dissociation energies Homolytic bond dissociation energies (BDEs) of RH (RH = ethane or ethanol) were calculated using the enthalpy (H) data at K and 1 atm obtained by G4 calculations. Table S2. G4 enthalpy data and bond dissociation energies H(RH) H(R) H(H) BDE [kcal/mol] ethane (C-H) ethanol (C-H) ethanol (O-H) S3
4 3. Raw energy data Table S3. Raw energy data (B3LYP) (a) Fe(IV) + ethane E(B1) ZPE Δ(E+ZPE) [kcal/mol] 5 RC RC TS TS Int Int TS TS PC PC E(B2) ZPE Δ(E+ZPE) [kcal/mol] 5 RC RC TS TS Int Int TS TS PC PC S4
5 (b) Fe(IV) + ethanol (quintet) E(B1) ZPE Δ(E+ZPE) [kcal/mol] RC TS1 oh TS1 ch Int oh Int ch TS2 oh PC E(B2) ZPE Δ(E+ZPE) [kcal/mol] RC TS1 oh TS1 ch Int oh Int ch TS2 oh PC (c) Fe(III)OH + ethane (sextet) E(B1) ZPE Δ(E+ZPE) [kcal/mol] RC TS Int E(B2) ZPE Δ(E+ZPE) [kcal/mol] RC TS Int S5
6 4. Functional dependence of the H-abstraction barrier height B3LYP BP86 M TS triplet H 3 C CH 2 H O Int quintet RC Fe H 3 C CH 2 C 2 H 6 O Fe IV OH Fe III Figure S1. Relative energies (kcal/mol) for the H-abstraction step, as determined at the ONIOM(DFT/B2:UFF)//ONIOM(B3LYP/B1:UFF)+ZPE level. 6-8 S6
7 5. References 1. Xiao, D. J.; Bloch, E. D.; Mason, J. A.; Queen, W. L.; Hudson, M. R.; Planas, N.; Borycz, J.; Dzubak, A. L.; Verma, P.; Lee, K.; Bonino, F.; Crocella, V.; Yano, J.; Bordiga, S.; Truhlar, D. G.; Gagliardi, L.; Brown, C. M.; Long, J. R. Nat. Chem. 2014, 6, Rappé A. K.; Casewit, C. J.; Colwell, K. S.; Goddard W. A.; Skiff, W. M. J. Am. Chem. Soc. 1992, 114, Rappé, A. K.; Goddard, W. A. J. Phys. Chem. 1991, 95, Humphrey, W.; Dalke, A.; Schulten, K. J. Mol. Graphics 1996, 14.1, Portmann, S.; Lüthi, H. P. CHIMIA 2000, 54, Becke, A. D. Phys. Rev. A 1988, 38, Perdew, J. P. Phys. Rev. B 1986, 33, Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc. 2008, 120, S7
8 6. XYZ coordinates of the QM atoms in the optimized geometries Fe(IV)O + C 2H 6 5 RC Fe Mg Mg O O O O O O O O O O h O h h h h h O h h O O C C h h h h C C h h C h C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H O C H H H C H H H RC Fe Mg Mg O O O O O O O O O O h O h h h h h O h h O O C C h h h h C C h h C h C C C C C C C C C C C S8
9 C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H O C H H H C H H H TS1 Fe Mg Mg O O O O O O O O O O h O h h h h h O h h O O C C h h h h C C h h C h C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H O C H H H C H H H TS1 Fe Mg Mg O O O O O O O S9
10 O O O h O h h h h h O h h O O C C h h h h C C h h C h C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H O C H H H C H H H Int Fe Mg Mg O O O O O O O O O O h O h h h h h O h h O O C C h h h h C C h h C h C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C S10
11 C C C C C C H H H H H H H H H H H H O C H H H C H H H Int Fe Mg Mg O O O O O O O O O O h O h h h h h O h h O O C C h h h h C C h h C h C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H O C H H H C H H H TS2 Fe Mg Mg O O O O O O O O O O h O h h h h h O h h O O C C h h S11
12 h h C C h h C h C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H O C H H H C H H H TS2 Fe Mg Mg O O O O O O O O O O h O h h h h h O h h O O C C h h h h C C h h C h C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H O S12
13 C H H H C H H H PC Fe Mg Mg O O O O O O O O O O h O h h h h h O h h O O C C h h h h C C h h C h C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H O C H H H C H H H PC Fe Mg Mg O O O O O O O O O O h O h h h h h O h h O O C C h h h h C C h h C h C C C C C C C C C C C S13
14 C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H O C H H H C H H H Fe(IV)O + C 2H 5OH RC2 Fe Mg Mg O O O O O O O O O O h O h h h h h O h h O O C C h h h h C C h h C h C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H O C H H H C H H H O TS1 oh Fe Mg Mg O O O O S14
15 O O O O O O h O h h h h h O h h O O C C h h h h C C h h C h C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H O C H H H C H H H O TS1 ch Fe Mg Mg O O O O O O O O O O h O h h h h h O h h O O C C h h h h C C h h C h C C C C C C C C C C C C C C C C C C C C C C C C C C S15
16 C C C C C C C C C C H H H H H H H H H H H H O C H H H C H H H O Int oh Fe Mg Mg O O O O O O O O O O h O h h h h h O h h O O C C h h h h C C h h C h C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H O C H H H C H H H O Int ch Fe Mg Mg O O O O O O O O O O h O h h h h h O h h S16
17 O O C C h h h h C C h h C h C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H O C H H H C H H H O TS2 oh Fe Mg Mg O O O O O O O O O O h O h h h h h O h h O O C C h h h h C C h h C h C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H S17
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