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16
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0011428724
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note
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Cyclic voltammetry was carried out using an EG & G Model 263A Potensiostat with a three-electrode system consisting of a glassy carbon working electrode, a platinum wire counter electrode and a saturated calomel reference electrode (SCE). Tetra-n-butylammonium perchlorate (TBAP) recrystallized from ethanol and dried in a vacuum for at least 1 week was used as supporting electrolyte. Dichloromethane puriss, distilled and kept over molecular sieves was used as solvent. The reference electrode was separated from the bulk solution by a fritted-glass bridge filled with the solvent/supporting electrolyte mixture, and all potentials were referenced to the SCE. Pure nitrogen was bubbled though solutions containing the metalloporphyrins for at least 2 min prior to running the experiments, and the solutions were also protected from air by a nitrogen blanket during the experiment.
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17
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0011439988
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note
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11 program system. Ionization potentials (for ionized final states of different symmetries and orbital occupancies) were calculated via a δSCF procedure.
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18
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0011383210
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note
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The ADF program system was obtained from Scientific Computing and Modeling, Department of Theoretical Chemistry, Vrije Universiteit, 1081 HV Amsterdam, The Netherlands. For details of basis sets, grids for numerical integration, etc., the reader is referred to the program manual obtainable from this source.
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19
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0000865226
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For other work on electrochemistry of β-halogenated and saddled porphyrins, see, e.g.: (a) Hodge, J.A.; Hill, M.G.; Gray, H.B. Inorg. Chem. 1995, 34, 809.
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22
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33748233712
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(d) Ochsenbein, P.; Ayougou, K.; Mandon, D.; Fischer, J.; Weiss, R.; Austin, R.N.; Jayaraj, K., Gold, A.; Terner, J.; Fajer, J. Angew. Chem., Int. Ed. Engl. 1994, 33, 348.
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23
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0001701523
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(e) Kadish, K.M.; Van Caemelbecke, E.; D'Souza, F.; Lin, M.; Nurco, D.J.; Medforth, C.J.; Forsyth, T.P.; Krattinger, B.; Smith, K.M.; Fukuzumi, S.; Nakanishi, I.; Shelnutt, J.A. Inorg. Chem. 1999, 38, 2188.
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24
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0001312574
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(f) D'Souza, F.; Zandler, M.E.; Tagliatesta, P.; Ou, Z.P.; Shao, J.G.; VanCaemelbecke, E.; Kadish, K.M. Inorg. Chem. 1998, 37, 4567.
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Kadish, K.M.7
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25
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0002828451
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Kadish, K.M., Smith, K.M., Guilard, R., Eds.; Academic: San Diego, Chapter 47
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For reviews of DFT calculations on porphyrins, see: (a) Ghosh, A. In The Porphyrin Handbook; Kadish, K.M., Smith, K.M., Guilard, R., Eds.; Academic: San Diego, 2000; Vol. 7, Chapter 47, p 1.
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The Porphyrin Handbook
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Ghosh, A.1
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27
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0034323101
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For DFT calculations on nonplanar porphyrin-type molecules, see, in addition to refs 5 and ref 8: (a) Wondimagegn, T.; Ghosh, A. J. Phys. Chem. B 2000, 104, 10858.
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Wondimagegn, T.1
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0034641330
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(b) Parusel, A.B.J.; Wondimagegn, T.; Ghosh, A. J. Am. Chem. Soc. 2000, 122, 6371.
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32
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0034555507
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For additional references to DFT calculations on transition metal porphyrins see: (a) Ghosh, A.; Gonzalez, E. Isr. J. Chem. 2000, 40, 1.
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Isr. J. Chem.
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(c) Ghosh, A.; Wondimagegn, T.; Parusel, A.B.J. J. Am. Chem. Soc. 2000, 122, 5100.
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36
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0035100540
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(e) Ghosh, A.; Gonzalez, E.; Vangberg, T.; Taylor, P. J. Porphyrins Phthalocyanines 2001, 5, 345.
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Taylor, P.4
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37
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0005665165
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DFT calculations yield extremely precise results for the lower IPs of porphyrins and related molecules, as calibrated against gas-phase photoelectron spectra: (a) Ghosh, A. J. Am. Chem. Soc. 1995, 117, 4691.
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J. Am. Chem. Soc.
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Ghosh, A.1
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39
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0011383354
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note
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