Generation of reactive cobalt oxo oxamate radical species for · Generation of reactive cobalt oxo oxamate radical species for biomimetic oxidation of contaminants Nan Li,* Yun Zheng,
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Electronic Supplementary Information For
Generation of reactive cobalt oxo oxamate radical species for
biomimetic oxidation of contaminants
Nan Li,* Yun Zheng, Xuemei Jiang, Ran Zhang and Wenxing Chen*
National Engineering Lab for Textile Fiber Materials & Processing Technology
(Zhejiang), Zhejiang Sci-Tech University, Hangzhou 310018, China
Table S6. Mulliken spin densities of [CoIII(opba)]− (S=1).
Center Number Atomic Number density1 C 0.0066372 C 0.0066573 C 0.0081474 C 0.0008675 C 0.0008466 C 0.0081667 H -0.0005878 H -0.0005889 H -0.00052910 H -0.0005311 N 0.00520912 N 0.00523
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13 C 0.00010714 O 0.04941715 C -0.00627816 O 0.01403317 C 0.00010318 O 0.0494219 C -0.00627420 O 0.0140321 Co 1.81641722 O 0.01474223 O 0.014758
Table S7. The structure of [•O=CoIV(opba)]− calculated by DFT (S=1).
Coordinates (Angstroms)CenterNumber
AtomicNumber X Y Z
1 C 0.701462 3.995124 0.0025922 C -0.70514 3.994514 0.0028413 C -1.42511 2.797443 0.0004044 C -0.71323 1.586533 -0.002175 C 0.711659 1.587163 -0.002526 C 1.42247 2.798674 -0.000167 H 1.238953 4.9385 0.0044798 H -1.24344 4.93743 0.0048889 H -2.50587 2.777856 -0.0123710 H 2.503239 2.780088 -0.0134611 N -1.23389 0.289901 -0.0389512 N 1.233341 0.290887 -0.0398413 C -2.54238 -0.10609 -0.2232114 O -3.5264 0.64641 -0.3576115 C -2.6062 -1.64218 -0.3065816 O -3.66662 -2.24644 -0.5055817 C 2.54234 -0.10382 -0.2236218 O 3.525459 0.649698 -0.3588519 C 2.607932 -1.63989 -0.3058120 O 3.66911 -2.24297 -0.504421 Co 0.000501 -1.04842 0.30552422 O 1.404347 -2.2245 -0.1873323 O -1.40182 -2.22541 -0.1890124 O 0.000255 -1.20639 1.936327
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Table S8. The structure of [•O=CoIV(opbaCH3)]− calculated by DFT (S=1).
Coordinates (Angstroms)CenterNumber
AtomicNumber X Y Z
1 C -3.73973542 -0.68786101 -0.001101932 C -3.23564573 -2.00907665 -0.003491683 C -1.86751676 -2.27646976 -0.004648544 C -0.96975391 -1.19539593 -0.004525625 C -1.46330828 0.14020774 -0.003584256 C -2.84570212 0.38950046 -0.002509687 H -3.93528595 -2.84085698 -0.005127158 H -1.48245576 -3.286553 -0.02013089 H -3.19697002 1.41255332 -0.0154731110 N 0.42507853 -1.23805507 -0.0413250111 N -0.42841352 1.07730724 -0.0386521512 C 1.24731216 -2.3309564 -0.2253785613 O 0.87733856 -3.51289668 -0.3629415814 C 2.71221241 -1.8626524 -0.3045438215 O 3.64337573 -2.65210727 -0.504212316 C -0.50894704 2.44204259 -0.2247365217 O -1.55522276 3.10522437 -0.3602616918 C 0.91092754 3.03271129 -0.3100198119 O 1.10926443 4.23692721 -0.5115944120 Co 1.25566233 0.38117757 0.3087027721 O 1.87430819 2.10543209 -0.1908058722 O 2.84624852 -0.5325271 -0.1818082323 O 1.40250331 0.43924824 1.9428779724 C -5.23361 -0.44461065 0.0119320925 H -5.73489319 -0.981673 -0.8036761526 H -5.46208078 0.62013643 -0.0962346427 H -5.68777699 -0.78920883 0.95112597
Table S9. The structure of [•O=CoIV(opbaNO2)]− calculated by DFT (S=1).
Coordinates (Angstroms)CenterNumber
AtomicNumber X Y Z
1 C -3.29653114 -0.49054248 -0.002751712 C -2.90704272 -1.83976583 -0.006246033 C -1.5551274 -2.16852088 -0.007003614 C -0.60365043 -1.13207088 -0.001637185 C -1.01950591 0.23389776 -0.001279946 C -2.37708009 0.56438477 -0.002459557 H -3.66923583 -2.60686401 -0.00747386
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8 H -1.22189673 -3.19623819 -0.021177059 H -2.70280987 1.59369925 -0.0168028910 N 0.78108698 -1.2550603 -0.0315633411 N 0.0699159 1.10996637 -0.0391114612 C 1.54267919 -2.3944824 -0.2108564513 O 1.1094984 -3.55409686 -0.3311146514 C 3.02824523 -2.00365375 -0.3061503115 O 3.91803364 -2.83661151 -0.5025492816 C 0.06575035 2.47896492 -0.2201601817 O -0.94119526 3.19653244 -0.3527219918 C 1.51633076 2.98539062 -0.2981083219 O 1.7951201 4.17166266 -0.4929826620 Co 1.70774455 0.32101237 0.2962291421 O 2.42506626 1.99649535 -0.1806187922 O 3.23084555 -0.67610923 -0.203446923 O 1.85625635 0.35201193 1.9191722724 N -4.71819923 -0.17742536 0.0003888225 O -5.07150174 1.03973091 0.0118085626 O -5.54827243 -1.13985407 -0.00764798
Table S10. Mulliken spin densities of [•O=CoIV(opba)]− (S=1).
Center Number Atomic Number density1 C -0.0171882 C -0.0172683 C 0.0011464 C -0.0185435 C -0.0184636 C 0.001087 H 0.0009148 H 0.0009179 H 0.00019910 H 0.00020111 N -0.04836912 N -0.04837713 C 0.01129914 O -0.03760315 C 0.00009316 O -0.00341517 C 0.01132718 O -0.03760619 C 0.00008420 O -0.003426
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21 Co 1.24472622 O 0.02603123 O 0.02621724 O 0.926025
Table S11. Mulliken spin densities of [•O=CoIV(opbaCH3)]− (S=1).
Center Number Atomic Number density1 C -0.0227712 C -0.0242993 C 0.0019094 C -0.0259855 C -0.0228916 C 0.0059787 H 0.0012158 H 0.0002489 H 0.00007110 N -0.06049911 N -0.05716312 C 0.01326113 O -0.04603314 C 0.00018615 O -0.0034516 C 0.0126617 O -0.04294818 C 0.0001219 O -0.00293720 Co 1.28443721 O 0.02496322 O 0.02387623 O 0.94023124 C 0.00197825 H -0.00078326 H -0.0000527 H -0.001324
Table S12. Mulliken spin densities of [•O=CoIV(opbaNO2)]− (S=1).
Center Number Atomic Number density1 C -0.0056992 C -0.003526
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3 C -0.0001644 C -0.0041225 C -0.005456 C -0.0057747 H 0.0002238 H 0.0000669 H 0.00024410 N -0.01464211 N -0.02115612 C 0.00535513 O -0.01627814 C 0.00007315 O -0.00346816 C 0.00731217 O -0.02057518 C 0.00032519 O -0.00481120 Co 1.13069721 O 0.02716822 O 0.03051623 O 0.90642324 N 0.00072625 O 0.00005826 O -0.003522
Table S13. The total electron spin energy of HO−CoIII(opbaCH3)•, HO−CoIII(opba)• and
Table S14. Mulliken spin densities of HO−CoIII(opbaNO2)• (S=2).
Center Number Atomic Number density1 C 0.0928132 C 0.1163853 C -0.0472664 C 0.138211
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5 C 0.1552626 C 0.0171767 H -0.0050668 H 0.0005269 H -0.00148810 N 0.14210211 N 0.20760712 C -0.03142213 O 0.1077914 C -0.00675715 O 0.0037716 C -0.04605617 O 0.14143418 C -0.00657919 O 0.00435320 Co 2.27327721 O 0.10055922 O 0.08693823 O 0.53430524 N -0.01361925 O -0.02149326 O 0.0506627 H 0.006577
Table S15. Mulliken spin densities of HO−CoIII(opba)• (S=1).
Center Number Atomic Number density1 C -0.1201162 C -0.1201183 C 0.0497564 C -0.1584095 C -0.1583666 C 0.0497447 H 0.0057268 H 0.0057269 H -0.00068310 H -0.00068311 N -0.1271912 N -0.12710713 C 0.03180714 O -0.074115 C -0.01301316 O 0.022934
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17 C 0.03183618 O -0.07414119 C -0.01301520 O 0.02288121 Co 2.15298122 O 0.06217423 O 0.06250324 O 0.48638225 H 0.002489
Table S16. Mulliken spin densities of HO−CoIII(opbaCH3)• (S=1).
Center Number Atomic Number density1 C -0.1415642 C -0.1286563 C 0.0480664 C -0.1773645 C -0.1498176 C 0.0764667 H 0.0059698 H -0.0005179 H -0.00161610 N -0.12781911 N -0.09995212 C 0.03078213 O -0.0771214 C -0.01252215 O 0.02277416 C 0.02596917 O -0.06026918 C -0.0124719 O 0.02241320 Co 2.15445421 O 0.06188822 O 0.060323 O 0.4837124 C 0.00994125 H -0.00763526 H 0.00006227 H -0.00788228 H 0.002409