skip to main content
Language:
Search Limited to: Search Limited to: Resource type Show Results with: Show Results with: Index

Molecular orbital investigation of dimer formations of bacteriochlorophyll a. Model configurations for the primary donor of photosynthesis

Plato, M. ; Tränkle, E. ; Lubitz, W. ; Lendzian, F. ; Möbius, K.

Chemical Physics, 1986, Vol.107(2), pp.185-196 [Peer Reviewed Journal]

Full text available

Citations Cited by
  • Title:
    Molecular orbital investigation of dimer formations of bacteriochlorophyll a. Model configurations for the primary donor of photosynthesis
  • Author: Plato, M. ; Tränkle, E. ; Lubitz, W. ; Lendzian, F. ; Möbius, K.
  • Description: Three stable dimer configurations of bacteriochlorophyll a are predicted by a self-consistent-field molecular orbital calculation (all valence electrons, restricted Hartree-Fock, INDO-parametrization, perturbational treatment of spin polarization) including geometry optimization by energy minimization. Spin-density distributions of the cation radicals are also calculated and compared with results from magnetic resonance experiments. The largest binding energy is obtained from a strong overlap of the π-systems combined with the formation of two symmetrical MgO bonds between the monomeric components. This structure is compatible with the experimental spin density distribution and very similar to the recently determined X-ray structure of the bacteriochlorophyll b dimer in the photosynthetic reaction center of Rps. viridis. Some possible perturbations by the protein environment are discussed.
  • Is Part Of: Chemical Physics, 1986, Vol.107(2), pp.185-196
  • Identifier: ISSN: 0301-0104 ; DOI: 10.1016/0301-0104(86)85003-0
  • Language: English
  • Source: ScienceDirect (Elsevier B.V.)

Searching Remote Databases, Please Wait