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1.
Figure 9

Figure 9. From: Spectroscopic and Electronic Structure Studies of Phenolate Cu(II) Complexes.

β LUMO of A) L1 and B) L3.

Somdatta Ghosh, et al. J Am Chem Soc. ;130(48):16262-16273.
2.
Figure 11

Figure 11. From: Spectroscopic and Electronic Structure Studies of Phenolate Cu(II) Complexes.

LUMO+1 MO for L1CuIIperoxoquinone, showing the interaction between the dx2-y2 orbital and the peroxobridge.

Somdatta Ghosh, et al. J Am Chem Soc. ;130(48):16262-16273.
3.
Figure 7

Figure 7. From: Spectroscopic and Electronic Structure Studies of Phenolate Cu(II) Complexes.

Overlap between the crystal structure and the optimized geometry for L1 (left) and L3 (right).

Somdatta Ghosh, et al. J Am Chem Soc. ;130(48):16262-16273.
4.
Scheme 4

Scheme 4. From: Spectroscopic and Electronic Structure Studies of Phenolate Cu(II) Complexes.

Schematic representation of electron transfer in the O2 reaction of L1CuIIphenolate forming the CuIIperoxoquinone.

Somdatta Ghosh, et al. J Am Chem Soc. ;130(48):16262-16273.
5.
Figure 6

Figure 6. From: Spectroscopic and Electronic Structure Studies of Phenolate Cu(II) Complexes.

Frozen glass EPR spectra (solid line) and simulation (dotted line) of A) L1 in dichloromethane/1,2-dichloroethane B) L3 in ether/2-methyl THF, at 77K.

Somdatta Ghosh, et al. J Am Chem Soc. ;130(48):16262-16273.
6.
Scheme 2

Scheme 2. From: Spectroscopic and Electronic Structure Studies of Phenolate Cu(II) Complexes.

ΔG and structures for the O2 attack on the ortho C in (from left to right) phenoxyl, ZnIIphenoxyl, L1CuIIphenolate and L3CuIIphenolate. All energies in kcal/mol.

Somdatta Ghosh, et al. J Am Chem Soc. ;130(48):16262-16273.
7.
Figure 1

Figure 1. From: Spectroscopic and Electronic Structure Studies of Phenolate Cu(II) Complexes.

Crystal structures of A) pre-processed amine oxidase (PDB ID 1IVU) B) model complexes [Cu(OPh-4-F){HB(3,5-iPr2pz)3}] and C) [Cu(OPh-4-F){HB(3-tBu-5-iPrpz)3}].

Somdatta Ghosh, et al. J Am Chem Soc. ;130(48):16262-16273.
8.
Figure 10

Figure 10. From: Spectroscopic and Electronic Structure Studies of Phenolate Cu(II) Complexes.

Overlay of L1 (blue) and L3 (red) A) low temperature experimental absorption spectra B) TD-DFT calculated absorption spectra.

Somdatta Ghosh, et al. J Am Chem Soc. ;130(48):16262-16273.
9.
Figure 8

Figure 8. From: Spectroscopic and Electronic Structure Studies of Phenolate Cu(II) Complexes.

Simplified MO diagram of the β-MOs of L1 (left) and L3 (right), showing the LUMO, the HOMO (phenolate oop), the HOMO-1 (tpzb orbital), the five Cu d orbitals and the phenolate ip orbital.

Somdatta Ghosh, et al. J Am Chem Soc. ;130(48):16262-16273.
10.
Scheme 3

Scheme 3. From: Spectroscopic and Electronic Structure Studies of Phenolate Cu(II) Complexes.

ΔG and structures for the O2 attack on the ortho C in (from left to right) phenol, ZnIIphenolate, L1CuIIphenolate, L1CuIIphenolate (Cu-O quinone bond length = 2.54 Å) and L3CuIIphenolate. All energies are in kcal/mol.

Somdatta Ghosh, et al. J Am Chem Soc. ;130(48):16262-16273.
11.
Figure 4

Figure 4. From: Spectroscopic and Electronic Structure Studies of Phenolate Cu(II) Complexes.

Resonance Raman spectrum of L1 (blue) and L3 (red) in toluene (black) (A) low frequency Cu-O stretch (B) high frequency C-O stretch, excited at 647 nm. Data were collected at 77 K.

Somdatta Ghosh, et al. J Am Chem Soc. ;130(48):16262-16273.
12.
Scheme 1

Scheme 1. From: Spectroscopic and Electronic Structure Studies of Phenolate Cu(II) Complexes.

Splitting of the ip and oop orbitals of the free phenolate (center) and in model complexes [M(NH3)3phenO]+ where M = ZnII or CuII. Left side is for the L1 ring conformation and right side is for the L3 ring conformation. All energies are in cm-1.

Somdatta Ghosh, et al. J Am Chem Soc. ;130(48):16262-16273.
13.
Figure 5

Figure 5. From: Spectroscopic and Electronic Structure Studies of Phenolate Cu(II) Complexes.

The resonance Raman excitation profiles of Cu-O (green) and C-O (purple) stretches overlaid on the absorption spectrum (solid black line) with Gaussian fits (dotted lines): A) L1 B) L3.

Somdatta Ghosh, et al. J Am Chem Soc. ;130(48):16262-16273.
14.
Figure 2

Figure 2. From: Spectroscopic and Electronic Structure Studies of Phenolate Cu(II) Complexes.

L1 A) low temperature solution absorption spectrum in dichloromethane/1,2-dichloroethane B) 5 K, 7 T mull MCD spectrum. The Gaussian-resolved bands obtained from a simultaneous fit of the absorption and MCD spectra are shown by dashed lines.

Somdatta Ghosh, et al. J Am Chem Soc. ;130(48):16262-16273.
15.
Figure 3

Figure 3. From: Spectroscopic and Electronic Structure Studies of Phenolate Cu(II) Complexes.

L3 A) low temperature solution absorption spectrum in ether/ 2-methyl THF B) 5 K, 7 T mull MCD spectrum. The Gaussian-resolved bands obtained from a simultaneous fit of the absorption and MCD spectra are shown by dashed lines.

Somdatta Ghosh, et al. J Am Chem Soc. ;130(48):16262-16273.

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