메뉴 건너뛰기




Volumn 3, Issue 3, 2007, Pages 689-702

Electronic structure of trigonal-planar transition-metal - Imido complexes: Spin-state energetics, spin-density profiles, and the remarkable performance of the OLYP functional

Author keywords

[No Author keywords available]

Indexed keywords


EID: 34548264707     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct600337j     Document Type: Article
Times cited : (111)

References (65)
  • 2
    • 33845281614 scopus 로고
    • Holm, R. H. Chem. Rev. 1987, 97, 1401-1449.
    • (1987) Chem. Rev , vol.97 , pp. 1401-1449
    • Holm, R.H.1
  • 6
    • 33845562125 scopus 로고    scopus 로고
    • For a representative review, see
    • For a representative review, see: Mindiola, D. J. Acc. Chem. Res. 2006, 39, 813-821.
    • (2006) Acc. Chem. Res , vol.39 , pp. 813-821
    • Mindiola, D.J.1
  • 22
    • 33645883254 scopus 로고    scopus 로고
    • III/IV/VO species, see: Conradie, J.; Tangen, E.; Ghosh, A. J. Inorg. Biochem. 2006, 100, 707-715.
    • III/IV/VO species, see: Conradie, J.; Tangen, E.; Ghosh, A. J. Inorg. Biochem. 2006, 100, 707-715.
  • 23
    • 36148963734 scopus 로고    scopus 로고
    • For recent findings on iron-oxo spin-density profiles from our laboratory, see: a
    • For recent findings on iron-oxo spin-density profiles from our laboratory, see: (a) Ghosh, A.; Tangen, E.; Ryeng, H.; Taylor, P. R. Eur. J. Inorg. Chem. 2004, 2442-2445.
    • (2004) Eur. J. Inorg. Chem , pp. 2442-2445
    • Ghosh, A.1    Tangen, E.2    Ryeng, H.3    Taylor, P.R.4
  • 26
    • 0037305747 scopus 로고    scopus 로고
    • For a comparison of ab initio and DFT calculations on transition-metal spin-state energetics, see
    • For a comparison of ab initio and DFT calculations on transition-metal spin-state energetics, see: Ghosh, A.; Taylor, P. R. Curr. Opin. Chem. Biol. 2003, 91, 113-124.
    • (2003) Curr. Opin. Chem. Biol , vol.91 , pp. 113-124
    • Ghosh, A.1    Taylor, P.R.2
  • 27
    • 33746257522 scopus 로고    scopus 로고
    • For a series of commentaries on the performance of DFT on transition-metal complexes, see
    • For a series of commentaries on the performance of DFT on transition-metal complexes, see: Ghosh, A. J. Biol. Inorg. Chem. 2006, 11, 671-673.
    • (2006) J. Biol. Inorg. Chem , vol.11 , pp. 671-673
    • Ghosh, A.1
  • 35
    • 5944261746 scopus 로고    scopus 로고
    • Perdew, J. P. Phys. Rev. B: Condens. Matter Mater. Phys. 1986, 33, 8822. Erratum: Perdew, J. P. Phys. Rev. B: Condens. Matter Mater. Phys. 1986, 34, 7406.
    • Perdew, J. P. Phys. Rev. B: Condens. Matter Mater. Phys. 1986, 33, 8822. Erratum: Perdew, J. P. Phys. Rev. B: Condens. Matter Mater. Phys. 1986, 34, 7406.
  • 44
    • 0037437343 scopus 로고    scopus 로고
    • This is a simple C3v model of a pseudotetrahedral Fe(III) trisphosphine imido complex reported in: Brown, S. D, Betley, T. A, Peters, J. C. J. Am. Chem. Soc. 2003, 125, 322-323
    • 3v model of a pseudotetrahedral Fe(III) trisphosphine imido complex reported in: Brown, S. D.; Betley, T. A.; Peters, J. C. J. Am. Chem. Soc. 2003, 125, 322-323.
  • 46
    • 30944431884 scopus 로고    scopus 로고
    • For a recent review of bonding in NO complexes, see
    • For a recent review of bonding in NO complexes, see: Ghosh, A. Acc. Chem. Res. 2005, 38, 943-954.
    • (2005) Acc. Chem. Res , vol.38 , pp. 943-954
    • Ghosh, A.1
  • 49
    • 33751034335 scopus 로고    scopus 로고
    • Unusual d orbital hybridization also provides an explanation for the linearity of the NO group in the S, 1/2 {FeNO}7 [Fe(CN) 4(NO)]2- anion: Conradie, J, Ghosh, A. J. Inorg. Biochem. 2006, 100, 2069-2073
    • 2- anion: Conradie, J.; Ghosh, A. J. Inorg. Biochem. 2006, 100, 2069-2073.
  • 50
    • 36148949409 scopus 로고    scopus 로고
    • imido vector is somewhat bent to one side in the diketiminato plane. However, even in this case, the potential associated with the bending is very soft.
    • imido vector is somewhat bent to one side in the diketiminato plane. However, even in this case, the potential associated with the bending is very soft.
  • 52
    • 0035100540 scopus 로고    scopus 로고
    • We have observed a similar tendency of the PW91 functional to unduly favor low-spin states for a number of iron porphyrin complexes: (a) Ghosh, A, Gonzalez, E, Vangberg, T, Taylor, P. J. Porphyrins Phthalocyanines 2001, 5, 345-356
    • We have observed a similar tendency of the PW91 functional to unduly favor low-spin states for a number of iron porphyrin complexes: (a) Ghosh, A.; Gonzalez, E.; Vangberg, T.; Taylor, P. J. Porphyrins Phthalocyanines 2001, 5, 345-356.
  • 55
    • 33846280845 scopus 로고    scopus 로고
    • There are few studies on the performance of the newer functionals vis-à-vis transition-metal spin-state energetics. However, the following papers, not necessarily concerned with transition metals, provide valuable evaluations of the OPTX-based functionals: (a) Vargas, A, Zerara, M, Krausz, E, Hauser, A, Daku, L. M. L. J. Chem. Theory Comput. 2006, 2, 1342-1359
    • There are few studies on the performance of the newer functionals vis-à-vis transition-metal spin-state energetics. However, the following papers, not necessarily concerned with transition metals, provide valuable evaluations of the OPTX-based functionals: (a) Vargas, A.; Zerara, M.; Krausz, E.; Hauser, A.; Daku, L. M. L. J. Chem. Theory Comput. 2006, 2, 1342-1359.
  • 60


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.