Study of Iron Dimers Reveals Angular Dependence of Valence- to- Core X- ray Emission Spectra
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1 Supporting Information for: Study of Iron Dimers Reveals Angular Dependence of Valence- to- Core X- ray Emission Spectra Christopher J. Pollock, a Kyle M. Lancaster, b Kenneth D. Finkelstein, c Serena DeBeer a,b * a Max-Planck-Institut für Chemische Energiekonversion, Stiftstrasse 34-36, D Mülheim an der Ruhr, Germany b Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States c Cornell High Energy Synchrotron Source, Wilson Laboratory, Cornell University, Ithaca, NY 14853, United States KEYWORDS x-ray emission spectroscopy, valence-to-core, dimers, bond angle serena.debeer@cec.mpg.de S1
2 Figure S1: An overlay of the first and second scans for 8 shows evidence of slight damage. S2
3 Broadening Modulation Using Matlab Figure S2: The broadening applied to these calculated spectra was modulated to account for the greater HWHM values observed for the Kβ peaks relative to the Kβ 2,5. Namely, an initial HWHM broadening of 5 ev was applied below ev. Then, between and ev, this broadening linearly decreased to 1.25 ev, which was kept constant above ev. A 50:50 mixing of Gaussian / Lorentzian was used for the entire VtC spectrum. S3
4 Contributions to Kβ Figure S3: Plots showing the contributions of the bridging oxo and supporting ligands to the Kβ feature for compounds 1 and 6. As can clearly be seen, the 2s orbital from the bridging oxo constitutes the dominant contribution to the Kβ intensity, even in cases where the Fe-O bridging bond length is relatively long (1). This can be attributed to the fact that the MOs from the supporting ligands are delocalized away from the metal centers and thus have less Fe np mixing. S4
5 Sample ORCA Geometry Optimization Input File! UKS BP86 def2-tzvp def2-tzv/j TightSCF SlowConv SCFConv7 COSMO! Grid4 NoFinalGrid Normalprint! OPT! PAL8 %geom Constraints {C 0 C} {C 1 C} {C 2 C} end end %scf MaxIter 500 end %maxcore 1024 %basis newgto Fe "CP(PPP)" end end %method SpecialGridAtoms 26 SpecialGridIntAcc 7 end * xyzfile 4 11 FeTACN_bent.xyz S5
6 Sample ORCA Broken Symmetry Calculation Input File! UKS BP86 def2-tzvp def2-tzv/j TightSCF SlowConv SCFConv7 COSMO! Grid4 NoFinalGrid Normalprint! PAL4! MOREAD %moinp"hedta_opt.gbw" %scf BrokenSym 5,5 MaxIter 500 end %maxcore 1024 %basis newgto Fe "CP(PPP)" end end %method SpecialGridAtoms 26 SpecialGridIntAcc 7 end %xes CoreOrb 0,1 OrbOp 0,1 end * xyzfile HEDTA_opt.xyz S6
7 Sample ORCA XES Calculation Input File! UKS BP86 def2-tzvp def2-tzv/j TightSCF SlowConv SCFConv7 COSMO! Grid4 NoFinalGrid Normalprint! PAL8! MOREAD NOITER %moinp"fetacn_bentopt.gbw" %maxcore 1024 %basis newgto Fe "CP(PPP)" end end %method SpecialGridAtoms 26 SpecialGridIntAcc 7 end %xes CoreOrb 0,0 OrbOp 0,1 end * xyzfile 4 11 FeTACN_bentOpt.xyz S7
8 ORCA Input Keywords UKS BP86 def2-tzvp def2-tzv/j TightSCF SlowConv SCFConv7 COSMO Grid4, NoFinalGrid OPT PAL8 MOREAD * xyzfile A B file.xyz * xyz A B %scf MaxIter %maxcore %method SpecialGridAtoms Defines that the calculation will use the unrestricted Kohn-Sham method, allowing unpaired electrons. The spin-restricted analog is invoked with RKS. Selects the BP86 functional Selects the def2-tzvp basis set Selects the def2-tzv/j auxiliary basis set Defines the criteria for SCF convergence Specifies the strategy to be used to achieve SCF convergence. This keyword is often used for calculations on transition metal complexes. Further specifies SCF convergence criteria Models the presence of solvent using the conductor-like screening model. A specific solvent may be chosen (e.g. COSMO(THF) for tetrahydrofuran) or, in the absence of this specification, an infinite dielectric is used. Selects the integration grid to be used Specifies a geometry optimization Specifies that eight processors should be used for the calculation Dictates that previously generated orbitals should be used as a starting point for the calculation. If used with NOITER, no additional SCF iterations will be performed and the orbitals will be used exactly as they are read. Dictates that the atomic coordinates for the calculation are found in file.xyz. A is equal to the charge on the molecule and B is the multiplicity. Same as above, except the atomic coordinates are contained within the input file rather than a separate xyz file This block contains the controls for parameters governing the SCF iterations Specifies the maximum number of SCF iterations that can be carried out Defines how much scratch memory is available for the calculation This block contains controls for a variety of parameters governing the computational model Defines that atoms with atomic number 26 (Fe) should have a special integration grid distinct from the general calculation S8
9 SpecialGridIntAcc %moinp %basis newgto %xes CoreOrb OrbOp BrokenSym 5,5 Dictates that an integration accuracy of 7 should be used for the atoms defined in SpecialGridAtoms. This is often necessary when calculating core properties and x-ray spectra. Used with MOREAD, this command specifies the orbitals that should be read as the starting point This block contains variables that control the basis set Dictates that additional basis functions should be added to the indicated element. In this cases, the large core properties CP(PPP) basis is being used for Fe. This block controls the calculation of XES spectra Dictates the orbitals that will be the electron acceptors. For transition metal XES spectra, the metal 1s orbital is usually orbital 0. Defines the operators of the electrons (α = 0, β = 1) that will be calculated Defines the desired spin coupling scheme with the number of unpaired electrons on each center specified (5,5). In this calculation, an antiferromagnetically coupled iron dimer is investigated, with five unpaired electrons on each iron, so the 5,5 formalism is used. Importantly, the two iron centers must be the first two atoms in the xyz file. The spinflip command could also be used to give identical results. S9
10 Optimized xyz Coordinates for 1: Fe Fe 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 H H H H H H H H S10
11 H H H H H H H H N N N N O O O O O S11
12 Optimized xyz Coordinates for 2: Fe Fe C C C C C C C C C C C C C C C C C C C C N N N N O O O O O O O O O O O O O O O H H H H H H H H H H H H H S12
13 H H H H H H H H H H H H H H H H H S13
14 Optimized xyz Coordinates for 3: Fe Fe O O O N N 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 H H H O C N C O O N C H C C S14
15 C C C C C H C H C C C H C H C H C C H C H H C H C H H H H H S15
16 Optimized xyz Coordinates for 4: Fe Fe O O O N N N C C C C C C C C C N C C N N C 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 S16
17 H H H H H H H H H H H H H H H H H H H H S17
18 Optimized xyz Coordinates for 5: Fe Fe N N N N N N O O O O O 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 H S18
19 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 H H H H H H H H H H H S19
20 Optimized xyz Coordinates for 6: Fe Fe O O O O O O O N N N N N N N N C H H C C C H H H C C H H H C C H H H C H C H H C C C H H H C C H H H C C S20
21 H H H C H C H H C H H C C H H H C H H C C C H H H C C H H H C C H H H C H C H H C C C H H H C C H H H C C H H H C S21
22 H C H H C H H C C H H H S22
23 Optimized xyz Coordinates for 7: Fe Fe O O O N C H H N C N C N C C C H C H H H C H H H C H H H C H H C C C C H H H C H H H C H H H C H H C C C S23
24 C C H C H H H C H H H C H H H C C H O O O N C H H N C N C N C C C H C H H H C H H H C H H H C H H C C C C H H H C S24
25 H H H C H H H C H H C C C C C H C H H H C H H H C H H H C C H O O H S25
26 Optimized xyz Coordinates for 8: Fe Fe O O O N C H H N C N C N C C C H C H H H C H H H C H H H C H H C C C C H H H C H H H C H H H C H H C C C S26
27 C C H C H H H C H H H C H H H C C H O O O N C H H N C N C N C C C H C H H H C H H H C H H H C H H C C C C H H H C S27
28 H H H C H H H C H H C C C C C H C H H H C H H H C H H H C C H O O S28
29 Optimized xyz Coordinates for 90 Mono-μ-oxo Model: Fe Fe O N N N N N N H C C H C C H C C H C C H C C H 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 S29
30 Optimized xyz Coordinates for 120 Mono-μ-oxo Model: Fe Fe O N N N H C C H C C H C C H H H H H H H H H H H H N N N H C C H C C H C C H H H H H H H H H H H H S30
31 Optimized xyz Coordinates for 150 Mono-μ-oxo Model: Fe Fe O N N N H C C H C C H C C H H H H H H H H H H H H N N N H C C H C C H C C H H H H H H H H H H H H S31
32 Optimized xyz Coordinates for 180 Mono-μ-oxo Model: Fe Fe O N N N N N N H C C H C C H C C H C C H C C H 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 S32
33 Optimized xyz Coordinates for 90 Bis-μ-oxo Model: Fe Fe O O N N N N N N H C C H C C H C C H C C H C C H 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 S33
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