[Fe(OEṖ)(X)]+ π-Cation Radicals: Characterization and Spin-Spin Interactions

Inorganic Chemistry

Volumn 36, Issue 3, 1997, Pages 406-412

  Schulz, Charles E ^a   Song, Hungsun ^c   Mislankar, Anil ^c   Orosz, Robert D ^d   Reed, Christopher A ^d   Debrunner, Peter G ^b   Robert Scheldt, W ^c  

^a KNOX COLLEGE   (United States)

^b UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^c UNIVERSITY OF NOTRE DAME   (United States)

^d UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001675982     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic961053d     Document Type: Article

References (34)

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9. Abbreviations used: TMP, dianion of tetramesityiporphyrin; TPP, dianion of tetraphenylporphyrin; OEP, dianion of octaethyiporphyrin; OEC, dianion of octaethylchlorin; a raised dot in the formula of the porphyrin indicates a π-cation radical, e.g., OEṖ for the OEP π-cation radical.
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12. 6] are cleanly fit by the Bieaney-Bowers model as a pair of weakly interacting Cu(II) ions with no residual magnetism attributable to the radical spins: Mondal, J. U.; Scheldt, W. R. Unpublished results.
13. 13
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22. Sheldrick, G. Acta Crystallogr., Sect. A 1990, A46, 467. Other programs used in this study included local modifications of Jacobson's ALLS, Zalkin's FORDAP, Busing and Levy's ORFFE and ORFLS, the SDP package of Enraf-Nonius, and Johnson's ORTEP2. Atomic form factors were from: Crotner, D. T.; Mann, J. B. Acta Crystallogr., Sect. A 1968, A24, 321. Real and imaginary corrections for anomalous dispersion in the form factor of the iron and chlorine atoms were from: Cromer, D. T.; Liberman, D. J. J. Chem. Phys. 1970, 53, 1891. Scattering factors for hydrogen were from: Stewart, R. F.; Davidson, E. R.; Simpson. W. T. J. Chem. Phys. 1965, 42, 3175. All calculations were performed on VAXstation 3200 and 4000-90 computers.
23. Sheldrick, G. Acta Crystallogr., Sect. A 1990, A46, 467. Other programs used in this study included local modifications of Jacobson's ALLS, Zalkin's FORDAP, Busing and Levy's ORFFE and ORFLS, the SDP package of Enraf-Nonius, and Johnson's ORTEP2. Atomic form factors were from: Crotner, D. T.; Mann, J. B. Acta Crystallogr., Sect. A 1968, A24, 321. Real and imaginary corrections for anomalous dispersion in the form factor of the iron and chlorine atoms were from: Cromer, D. T.; Liberman, D. J. J. Chem. Phys. 1970, 53, 1891. Scattering factors for hydrogen were from: Stewart, R. F.; Davidson, E. R.; Simpson. W. T. J. Chem. Phys. 1965, 42, 3175. All calculations were performed on VAXstation 3200 and 4000-90 computers.
24. Sheldrick, G. Acta Crystallogr., Sect. A 1990, A46, 467. Other programs used in this study included local modifications of Jacobson's ALLS, Zalkin's FORDAP, Busing and Levy's ORFFE and ORFLS, the SDP package of Enraf-Nonius, and Johnson's ORTEP2. Atomic form factors were from: Crotner, D. T.; Mann, J. B. Acta Crystallogr., Sect. A 1968, A24, 321. Real and imaginary corrections for anomalous dispersion in the form factor of the iron and chlorine atoms were from: Cromer, D. T.; Liberman, D. J. J. Chem. Phys. 1970, 53, 1891. Scattering factors for hydrogen were from: Stewart, R. F.; Davidson, E. R.; Simpson. W. T. J. Chem. Phys. 1965, 42, 3175. All calculations were performed on VAXstation 3200 and 4000-90 computers.
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28. 2u ground states, a pseudo-Jahn-Teller effect should arise and could lead to bond alternation. We are continuing our studies on this interesting bond alternation effect.
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31. Debrunner, P. G. In Iron Porphyrins, Part III; Lever, A. B. P., Gray, H. B., Eds.; VCH: New York, 1989; pp 139-227.
32. 1u radical assignment is made by comparison to other OEP radical cations; the ground state is primarily the result of the peripheral substiutents.
33. (a) Fujii, H.; Yoshimura, T.; Kamada, H. Inorg. Chem. 1996, 35, 2373.
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