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Volumn 122, Issue 16, 2000, Pages 3937-3944

Optical absorption and computational studies of [Ni]- bacteriochlorophyll-a. New insight into charge distribution between metal and ligands

Author keywords

[No Author keywords available]

Indexed keywords

BACTERIOCHLOROPHYLL; IMIDAZOLE; METAL; NICKEL; PORPHYRIN; PYRIDINE;

EID: 0034716797     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja993761e     Document Type: Article
Times cited : (32)

References (68)
  • 4
  • 11
    • 0002496779 scopus 로고
    • Scheer, H., Ed.; CRC Press: Boca Raton, FL
    • Hanson, L. K. In Chlorophylls; Scheer, H., Ed.; CRC Press: Boca Raton, FL, 1991; pp 993-1014.
    • (1991) Chlorophylls , pp. 993-1014
    • Hanson, L.K.1
  • 22
    • 36149014480 scopus 로고
    • Gordy defined the electronegativity of an atom as the electrostatic potential at its covalent radius due to effective nuclear charge (Gordy, W. Phys. Rev. 1946, 69, 604-607). This definition was verified 37 years later by Politzer et al. (Politzer, P.; Parr, R. G.; Murphy, D. R. J. Chem. Phys. 1983, 79, 3859-3861) using density functional theory.
    • (1946) Phys. Rev. , vol.69 , pp. 604-607
    • Gordy, W.1
  • 23
    • 36749110469 scopus 로고
    • Gordy defined the electronegativity of an atom as the electrostatic potential at its covalent radius due to effective nuclear charge (Gordy, W. Phys. Rev. 1946, 69, 604-607). This definition was verified 37 years later by Politzer et al. (Politzer, P.; Parr, R. G.; Murphy, D. R. J. Chem. Phys. 1983, 79, 3859-3861) using density functional theory.
    • (1983) J. Chem. Phys. , vol.79 , pp. 3859-3861
    • Politzer, P.1    Parr, R.G.2    Murphy, D.R.3
  • 50
    • 0343583357 scopus 로고    scopus 로고
    • note
    • As pointed out in the Quantum mechanical methods section, using the double-ζ basis sets results in slightly overestimated bond lengths. Nevertheless, relative values are accurately assessed because this effect is constant and all the structures are treated similarly. We are actively pursuing more accurate basis set combinations for handling [M]-BChl derivatives
  • 66
    • 0342713248 scopus 로고    scopus 로고
    • note
    • x2-y2 orbitals, respectively), and n and m indicate the overall and metal spin multiplicity, respectively.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.