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. Author manuscript; available in PMC: 2010 Jun 2.
Published in final edited form as: J Am Chem Soc. 2007 Feb 2;129(8):2316ā€“2326. doi: 10.1021/ja0665949

Figure 5.

Figure 5

Orbital contour plots of the spin-unrestricted broken symmetry wave functions for 1-2ox. The relative energy positions of the orbitals have been obtained by aligning the N 1s energy in each case. Singly and doubly unoccupied orbitals which have been probed by S K-edge XAS are shown in red.