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Volumn 47, Issue 22, 2008, Pages 10469-10478

Copper β-octakis(trifluoromethyl)corroles: New paradigms for ligand substituent effects in transition metal complexes

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EID: 57149087267     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic801101k     Document Type: Article
Times cited : (83)

References (56)
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    • Steene, E.; Wondimagegn, T.; Ghosh, A. J. Phys. Chem. B 2001, 105, 11406-11413, Addition/correction: J. Phys. Chem. B 2002, 106, 5312-5312.
    • Steene, E.; Wondimagegn, T.; Ghosh, A. J. Phys. Chem. B 2001, 105, 11406-11413, Addition/correction: J. Phys. Chem. B 2002, 106, 5312-5312.
  • 24
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    • (a) Ghosh, A
    • Reviews on DFT studies of porphyrins and related compounds
    • Reviews on DFT studies of porphyrins and related compounds:(a) Ghosh, A. Acc. Chem. Res. 1998, 31, 189-198.
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    • Kadish, K. M, Guilard, R, Smith, K. M, Eds, Academic: San Diego, CA, Chapter 47, pp
    • (b) Ghosh, A. In The Porphyrin Handbook; Kadish, K. M., Guilard, R., Smith, K. M., Eds.; Academic: San Diego, CA, 1999; Vol. 7, Chapter 47, pp 1-38.
    • (1999) The Porphyrin Handbook , vol.7 , pp. 1-38
    • Ghosh, A.1
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    • DFT studies of corroies and corrole analogues:(a) Ghosh, A.; Jynge, K. Chem. - Eur. J. 1997, 3, 823-833.
    • DFT studies of corroies and corrole analogues:(a) Ghosh, A.; Jynge, K. Chem. - Eur. J. 1997, 3, 823-833.
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    • All DFT calculations were carried out with the ADF 2007 program system using methods described in:(a) Velde, G. T.; Bickelhaupt, F. M.; Baerends, E. J.; Guerra, C. F.; Van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931-967.
    • All DFT calculations were carried out with the ADF 2007 program system using methods described in:(a) Velde, G. T.; Bickelhaupt, F. M.; Baerends, E. J.; Guerra, C. F.; Van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931-967.
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    • For other studies on the performance of DFT, vis-à-vis the structures of copper corroies and analogues, see:(a) Wasbotten, I.; Ghosh, A. Inorg. Chem. 2006, 45, 4914-4921.
    • For other studies on the performance of DFT, vis-à-vis the structures of copper corroies and analogues, see:(a) Wasbotten, I.; Ghosh, A. Inorg. Chem. 2006, 45, 4914-4921.
  • 41
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    • The OPTX exchange functional, part of the OLYP functional, was reported in:(a) Handy, N. C.; Cohen, A. J. Mol. Phys. 2001, 99, 403-412.
    • The OPTX exchange functional, part of the OLYP functional, was reported in:(a) Handy, N. C.; Cohen, A. J. Mol. Phys. 2001, 99, 403-412.
  • 42
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    • The strong saddling predicted may be contrasted with the relative planarity of certain other undecasubstituted metallocorroles:(a) Paolesse, R, Licoccia, S, Bandolig, A. D, Boschi, T. Inorg. Chem. 1994, 33, 1171-1176
    • The strong saddling predicted may be contrasted with the relative planarity of certain other undecasubstituted metallocorroles:(a) Paolesse, R.; Licoccia, S.; Bandolig, A. D.; Boschi, T. Inorg. Chem. 1994, 33, 1171-1176.
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    • Chem. Soc, The factors responsible for saddling in corroies are still unclear and under active study in our laboratory, both experimentally and with DFT methods
    • (b) Palmer, J. H.; Day, M. W.; Wilson, A. D.; Henling, L. M.; Gross, Z.; Gray, H. B. J. Am. Chem. Soc. 2008, 130, 7786-7787. The factors responsible for saddling in corroies are still unclear and under active study in our laboratory, both experimentally and with DFT methods.
    • (2008) J. Am , vol.130 , pp. 7786-7787
    • Palmer, J.H.1    Day, M.W.2    Wilson, A.D.3    Henling, L.M.4    Gross, Z.5    Gray, H.B.6
  • 44
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    • In unpublished work in our laboratory, we have found two sterically unhindered, β-unsubstituted Cu triarylcorrole complexes which exhibit moderately saddled geometries, suggesting that Cu(III) corroies may be particularly prone to saddling, relative to other metallocorroles: Alemayehu, A.; Hansen, L. K.; Ghosh, A. Manuscript in preparation.
    • In unpublished work in our laboratory, we have found two sterically unhindered, β-unsubstituted Cu triarylcorrole complexes which exhibit moderately saddled geometries, suggesting that Cu(III) corroies may be particularly prone to saddling, relative to other metallocorroles: Alemayehu, A.; Hansen, L. K.; Ghosh, A. Manuscript in preparation.
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    • For a review on noninnocent corrole ligands, see: b
    • For a review on noninnocent corrole ligands, see: (b) Walker, F. A.; Licoccia, S.; Paolesse, R. J. Inorg. Biochem. 2006, 100, 810-837.
    • (2006) J. Inorg. Biochem , vol.100 , pp. 810-837
    • Walker, F.A.1    Licoccia, S.2    Paolesse, R.3
  • 49
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    • In our view, a series of four complexes constitutes the smallest set for a legitimate Hammett analysis. For a similar Hammett analysis of β-octahalogenometalloporphyrins, see: (a) Ghosh, A, Halvorsen, I, Nilsen, H. J, Steene, E, Wondimagegn, T, Lie, R, van Caemelbecke, E, Guo, N, Ou, Z, Kadish, K. M. J. Phys. Chem. B 2001, 105, 8120-8124
    • In our view, a series of four complexes constitutes the smallest set for a legitimate Hammett analysis. For a similar Hammett analysis of β-octahalogenometalloporphyrins, see: (a) Ghosh, A.; Halvorsen, I.; Nilsen, H. J.; Steene, E.; Wondimagegn, T.; Lie, R.; van Caemelbecke, E.; Guo, N.; Ou, Z.; Kadish, K. M. J. Phys. Chem. B 2001, 105, 8120-8124.
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    • 8T(p-XP)C] series. This is a well-recognized limitation of common TDDFT schemes: standard exchange-correlation functionals do not correctly describe long-range interelectronic interactions that are involved in charge-transfer transitions.
    • 8T(p-XP)C] series. This is a well-recognized limitation of common TDDFT schemes: standard exchange-correlation functionals do not correctly describe long-range interelectronic interactions that are involved in charge-transfer transitions.
  • 56
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    • Though speculative, we believe that our argument is based solidly on literature precedence.34 The literature on spectral redshifts, vis-à-vis nonplanar distortions, is rather convoluted, and the nonexpert reader may find a useful summary in the section entitled A Note on the Electronic Absorption Spectra of Nonplanar Porphyrins in:(a) Wasbotten, I. H, Conradie, J, Ghosh, A. J. Phys. Chem. B 2003, 107, 3613-3623
    • 34 The literature on spectral redshifts, vis-à-vis nonplanar distortions, is rather convoluted, and the nonexpert reader may find a useful summary in the section entitled "A Note on the Electronic Absorption Spectra of Nonplanar Porphyrins" in:(a) Wasbotten, I. H.; Conradie, J.; Ghosh, A. J. Phys. Chem. B 2003, 107, 3613-3623.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.