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Volumn 121, Issue 9, 1999, Pages 1893-1901

Calculations on the electronic structure and UV-visible spectrum of oxyhemocyanin

Author keywords

[No Author keywords available]

Indexed keywords

HEMOCYANIN; IMIDAZOLE DERIVATIVE;

EID: 0033541117     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja971231h     Document Type: Article
Times cited : (13)

References (39)
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    • (1997) Inorg. Chem. , vol.36 , pp. 4831
    • Bérces, A.1
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    • (1994) Mopac, Version 7.0
    • Stewart, J.J.P.1
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    • Quantum Theory Project: Williamson Hall, University of Florida
    • Zerner, M. C. ZINDO Package; Quantum Theory Project: Williamson Hall, University of Florida.
    • ZINDO Package
    • Zerner, M.C.1
  • 33
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    • Que, L., Jr, Ed.; ACS Symposium Series 372; ACS: Washington, DC
    • Solomon, E. I. In Metal clusters in proteins; Que, L., Jr, Ed.; ACS Symposium Series 372; ACS: Washington, DC, 1988.
    • (1988) Metal Clusters in Proteins
    • Solomon, E.I.1
  • 35
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    • note
    • -1, resulting in a better value for the band at higher energy but a somewhat worse value for the low-energy one. Keeping the default values, we do not associate the discrepancy in the high-energy band with the parametrization, but with the influence of the biological media, which can modify either the orientation of the imidazoles or the local charge densities on the atomic centers through the formation of hydrogen bonds. We have modeled the solvent by means of the inclusion of water molecules H-bonded through the acidic hydrogens of the imidazole groups, but this model obscures the interpretation of the UV-vis spectra.
  • 36
    • 0000474420 scopus 로고
    • Lipkowitz, K. B., Boyd, D. B. Eds.; VCH Publishing: New York
    • Zerner, M. C. In Reviews of Computational Chemistry; Lipkowitz, K. B., Boyd, D. B. Eds.; VCH Publishing: New York, 1991; Vol 2. p 313.
    • (1991) Reviews of Computational Chemistry , vol.2 , pp. 313
    • Zerner, M.C.1
  • 38
    • 0038835212 scopus 로고    scopus 로고
    • On Calculating the Electronic Spectroscopy of Very Large Systems
    • Wilson, S., Diercksen, G. H., Eds.; NATO ASI Series: Dordrecht
    • Zerner, M. C. On Calculating the Electronic Spectroscopy of Very Large Systems. In Problem Solving in Computational Molecular Sciences; Wilson, S., Diercksen, G. H., Eds.; NATO ASI Series: Dordrecht, 1997.
    • (1997) Problem Solving in Computational Molecular Sciences
    • Zerner, M.C.1
  • 39
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    • note
    • 2 coefficients. Private communication. (b) George Purvis (Oxford Molecular), at the 1998 Sanibel Symposia in theoretical chemistry, reported the results of spectroscopic calculations on a series of molecules using INDO/S from CAChe which showed little correlation with experiment unless very good geometries were used.


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