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Volumn 126, Issue 31, 2004, Pages 9735-9749

Spectroscopic and computational studies of Co2+corrinoids: Spectral and electronic properties of the biologically relevant base-on and base-off forms of Co2+cobalamin

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; CATALYSIS; CHEMICAL ANALYSIS; CHEMICAL BONDS; ELECTRONIC PROPERTIES; ENZYMES; EXCITONS; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; RAMAN SPECTROSCOPY;

EID: 3543116192     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0481631     Document Type: Article
Times cited : (112)

References (104)
  • 1
    • 0004247468 scopus 로고    scopus 로고
    • Wiley-Interscience: New York
    • 12; Wiley-Interscience: New York, 1999.
    • (1999) 12
    • Banerjee, R.1
  • 20
    • 3543140317 scopus 로고    scopus 로고
    • note
    • It should be noted that methionine synthase utilizes the complete MeCbl cofactor in the base-off/HIS-on conformation, whereas the corrinoid iron-sulfur protein employs a methylcobamide type cofactor that does not coordinate DMB or HIS.
  • 21
    • 3543149757 scopus 로고    scopus 로고
    • note
    • + are spectroscopically indistinguishable by our techniques and are thus considered equivalent in the scope of this study.
  • 34
    • 0008071254 scopus 로고
    • Dolphin, D., Ed.; Wiley: New York
    • 12; Dolphin, D., Ed.; Wiley: New York, 1982; pp 431-462.
    • (1982) 12 , pp. 431-462
    • Pilbrow, J.R.1
  • 38
    • 3543111082 scopus 로고    scopus 로고
    • note
    • MCD C-term contributions arise from species with paramagnetic ground states and dominate low-temperature MCD spectra.
  • 46
    • 3543072508 scopus 로고    scopus 로고
    • note
    • - only at pH > 11 (see ref 32).
  • 52
    • 3543115758 scopus 로고    scopus 로고
    • note
    • + model described in ref 9.
  • 63
    • 0031285839 scopus 로고    scopus 로고
    • ftp://ftp.chemie.uni-karlsruhe.de/pub/cbasen
    • The Ahlrichs auxiliary basis sets were obtained from the TurboMole basis set library under ftp://ftp.chemie.uni-karlsruhe.de/pub/cbasen. Weigend, F.; Häser, M. Theor. Chem. Acc. 1997, 97, 331-340.
    • (1997) Theor. Chem. Acc. , vol.97 , pp. 331-340
    • Weigend, F.1    Häser, M.2
  • 77
  • 81
    • 0347022353 scopus 로고    scopus 로고
    • Solomon, E. I., Hodgson, K. O., Eds.; American Chemical Society; Distributed by Oxford University Press: Washington, DC [New York]
    • Pavel, E. G.; Solomon, E. I. In Spectroscopic Methods in Bioinorganic Chemistry; Solomon, E. I., Hodgson, K. O., Eds.; American Chemical Society; Distributed by Oxford University Press: Washington, DC [New York], 1998; pp 119-135.
    • (1998) Spectroscopic Methods in Bioinorganic Chemistry , pp. 119-135
    • Pavel, E.G.1    Solomon, E.I.2
  • 83
    • 0002621014 scopus 로고    scopus 로고
    • Banerjee, R., Ed.; Wiley: New York
    • 12; Banerjee, R., Ed.; Wiley: New York, 1999; pp 113-164.
    • (1999) 12 , pp. 113-164
    • Pratt, J.M.1
  • 93
    • 3543071329 scopus 로고    scopus 로고
    • note
    • 3+corrinoid excited states because this method afforded a slightly better description of certain subtle features of the experimental Abs spectra (see ref 9 for details).
  • 94
    • 3543114622 scopus 로고    scopus 로고
    • note
    • 2+Cbl, implying that additional excited states contribute to the orbital angular momentum in the ground state via spin-orbit coupling.
  • 95
    • 3543085293 scopus 로고    scopus 로고
    • note
    • z2 excited states decreases, the g shifts increase.
  • 96
    • 3543084173 scopus 로고    scopus 로고
    • note
    • 2+Cbl, Table S7). It has recently been determined that this deficiency originates from the lack of Hartree-Fock exchange in TD-DFT/PW computations (see ref 97). Such states are ignored in our analysis, as their true transition energies would be much higher.
  • 101
    • 3543091162 scopus 로고    scopus 로고
    • note
    • 3+corrinoids (see ref 9) because the TD-DFT/B3LYP method consistently predicts higher excitation energies than the TD-DFT/PW method.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.