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Volumn 122, Issue 39, 2000, Pages 9495-9499

Imidazole-ligated compound I intermediates: The effects of hydrogen bonding

Author keywords

[No Author keywords available]

Indexed keywords

ASPARTIC ACID; HISTIDINE; HYDROGEN; IMIDAZOLE; LIGAND; PEROXIDASE; PORPHYRIN; RADICAL;

EID: 0034605459     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja994377k     Document Type: Article
Times cited : (81)

References (48)
  • 14
    • 0342663316 scopus 로고    scopus 로고
    • Reference deleted in press
    • Reference deleted in press.
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    • 26844534384 scopus 로고
    • In Gaussian 94 the 6-311G basis set includes the 6-311G basis for first-row atoms (Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654). the McLean-Chandler (12s,9p) → (621111,52111) basis for second row atoms with the negative ion sets for P. S. and C1 (McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639-5648), and the Wachters-Hay all electron basis set for the first transition row (Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036; Hay, P. J. J. Chem. Phys. 1977, 66, 4377-4384), using the scaling factors of Raghavachari and trucks (Raghavachari, K.; Trucks, G. W. J. Chem. Phys. 1989, 91, 1062-1065.)
    • (1980) J. Chem. Phys. , vol.72 , pp. 650-654
    • Krishnan, R.1    Binkley, J.S.2    Seeger, R.3    Pople, J.A.4
  • 27
    • 0141509423 scopus 로고
    • In Gaussian 94 the 6-311G basis set includes the 6-311G basis for first-row atoms (Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654). the McLean-Chandler (12s,9p) → (621111,52111) basis for second row atoms with the negative ion sets for P. S. and C1 (McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639-5648), and the Wachters-Hay all electron basis set for the first transition row (Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036; Hay, P. J. J. Chem. Phys. 1977, 66, 4377-4384), using the scaling factors of Raghavachari and trucks (Raghavachari, K.; Trucks, G. W. J. Chem. Phys. 1989, 91, 1062-1065.)
    • (1980) J. Chem. Phys. , vol.72 , pp. 5639-5648
    • McLean, A.D.1    Chandler, G.S.2
  • 28
    • 0005867244 scopus 로고
    • In Gaussian 94 the 6-311G basis set includes the 6-311G basis for first-row atoms (Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654). the McLean-Chandler (12s,9p) → (621111,52111) basis for second row atoms with the negative ion sets for P. S. and C1 (McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639-5648), and the Wachters-Hay all electron basis set for the first transition row (Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036; Hay, P. J. J. Chem. Phys. 1977, 66, 4377-4384), using the scaling factors of Raghavachari and trucks (Raghavachari, K.; Trucks, G. W. J. Chem. Phys. 1989, 91, 1062-1065.)
    • (1970) J. Chem. Phys. , vol.52 , pp. 1033-1036
    • Wachters, A.J.H.1
  • 29
    • 10144223417 scopus 로고
    • In Gaussian 94 the 6-311G basis set includes the 6-311G basis for first-row atoms (Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654). the McLean-Chandler (12s,9p) → (621111,52111) basis for second row atoms with the negative ion sets for P. S. and C1 (McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639-5648), and the Wachters-Hay all electron basis set for the first transition row (Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036; Hay, P. J. J. Chem. Phys. 1977, 66, 4377-4384), using the scaling factors of Raghavachari and trucks (Raghavachari, K.; Trucks, G. W. J. Chem. Phys. 1989, 91, 1062-1065.)
    • (1977) J. Chem. Phys. , vol.66 , pp. 4377-4384
    • Hay, P.J.1
  • 30
    • 21544443397 scopus 로고
    • In Gaussian 94 the 6-311G basis set includes the 6-311G basis for first-row atoms (Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654). the McLean-Chandler (12s,9p) → (621111,52111) basis for second row atoms with the negative ion sets for P. S. and C1 (McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639-5648), and the Wachters-Hay all electron basis set for the first transition row (Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036; Hay, P. J. J. Chem. Phys. 1977, 66, 4377-4384), using the scaling factors of Raghavachari and trucks (Raghavachari, K.; Trucks, G. W. J. Chem. Phys. 1989, 91, 1062-1065.)
    • (1989) J. Chem. Phys. , vol.91 , pp. 1062-1065
    • Raghavachari, K.1    Trucks, G.W.2
  • 33
    • 0342663315 scopus 로고    scopus 로고
    • Natural orbitals are obtained by diagonalizing the SCF density matrix
    • Natural orbitals are obtained by diagonalizing the SCF density matrix.
  • 37
    • 0343097616 scopus 로고    scopus 로고
    • 4h symmetry, even though their symmetry may be lower
    • 4h symmetry, even though their symmetry may be lower.
  • 42
    • 0342663313 scopus 로고    scopus 로고
    • Diffuse functions were not included on carbon
    • Diffuse functions were not included on carbon.
  • 44


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