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Volumn 103, Issue 2, 1999, Pages 256-264

Fe - Catecholate and Fe - Oxalate Vibrations and Isotopic Substitution Shifts from DFT Quantum Chemistry

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EID: 0346390351     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp981508f     Document Type: Article
Times cited : (41)

References (68)
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    • note
    • Abbreviations are as follows: DFT, density functional theory; LSD, local spin density; VWN, Vosko - Wilk - Nusair; BP, Becke - Perdew nonlocal corrections to the exchange energy; RHF, restricted Hartree - Fock; UHF, unrestricted Hartree - Fock; DZVP, double-ξ split-valence plus polarization; cat, catecholate; 4mecat, 4-methyl-catecholate; PDA, N-(2-pyridylmethyl)-N-(carboxymethyl)glycinate; NTB, N-tris(2-benzimidazolyl-methyl)amine, DOPA, 3-(3,4)-dihydroxyphenyl)-alanine; DHBN, 3,4-dihydroxybenzonitrile, TH, tyrosine hydroxylase; DHO, diatomic harmonic oscillator; 1,2-CTD, catechol 1,2-dioxygenase; ox, oxalate.
  • 19
    • 85034136853 scopus 로고
    • Ph.D. Thesis, University of Minnesota, Minneapolis
    • (b) Cox, D. D. Ph.D. Thesis, University of Minnesota, Minneapolis, 1988.
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    • 0011083273 scopus 로고    scopus 로고
    • For a discussion of DFT calculations of vibrational frequencies, see for example the following: (a) Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.
    • (1996) J. Phys. Chem. , vol.100 , pp. 16502
    • Scott, A.P.1    Radom, L.2
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    • 0003995772 scopus 로고
    • Martinho Simôes, J. A., Ed.; Kluwer Academic Publishers; Netherlands
    • Zerovalent transition metals with one or two ligands have been used extensively by Siegbahn, Blomberg, and co-workers in model studies of organometallic reaction mechanisms and energetics. Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M.; Wennerberg, J. In Energetics of Organometallic Species; Martinho Simôes, J. A., Ed.; Kluwer Academic Publishers; Netherlands, 1992; pp 387-421. Also, for example, see: Siegbahn, P. E. M. J. Am. Chem. Soc. 1994, 116, 7722. It was concluded that many trends seen across the transition metal rows in the periodic table can be understood from the properties of these models but that also ligand effects may be significant.
    • (1992) Energetics of Organometallic Species , pp. 387-421
    • Blomberg, M.R.A.1    Siegbahn, P.E.M.2    Svensson, M.3    Wennerberg, J.4
  • 51
    • 0001302980 scopus 로고
    • Zerovalent transition metals with one or two ligands have been used extensively by Siegbahn, Blomberg, and co-workers in model studies of organometallic reaction mechanisms and energetics. Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M.; Wennerberg, J. In Energetics of Organometallic Species; Martinho Simôes, J. A., Ed.; Kluwer Academic Publishers; Netherlands, 1992; pp 387-421. Also, for example, see: Siegbahn, P. E. M. J. Am. Chem. Soc. 1994, 116, 7722. It was concluded that many trends seen across the transition metal rows in the periodic table can be understood from the properties of these models but that also ligand effects may be significant.
    • (1994) J. Am. Chem. Soc. , vol.116 , pp. 7722
    • Siegbahn, P.E.M.1
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    • (a) Lipscomb, J. D.; Orville, A. M. In Metal Ions in Biological Systems; Siegel, H., Siegel, A., Eds.; Marcel Dekker: New York, 1992; Vol. 28, p 243.
    • (1992) Metal Ions in Biological Systems , vol.28 , pp. 243
    • Lipscomb, J.D.1    Orville, A.M.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.