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Figure 11
Energy of the excited state of the P isomer (top line) for the different dtbpe halide complexes, including the planarized diiodide complex; difference between the density of the excited and ground states of the dichloride and diiodide (left and right diagrams at top; red: negative; blue: positive). Energies of orbitals that contribute most to the excitation are also depicted, along with plots of the orbitals for the dichloride and diiodide. All energies are given in eV.

Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296
Volume 69| Part 12| November 2013| Pages 1437-1447
doi:10.1107/S0108270113030692
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