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Cited by 259

The DOI matches its Crossref record; 30 of the 30 references it cites were found in a registry or an index.

Calculations of Spectroscopic Properties of the LH2 Bacteriochlorophyll−Protein Antenna Complex from Rhodopseudomonas acidophila

Alden, R. G., Johnson, E., Nagarajan, V., Parson, W. W., Law, C. J., Cogdell, R. G.·1997·The Journal of Physical Chemistry B
DOI 10.1021/jp970005r
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Abstract

Absorption and CD spectra of a photosynthetic bacterial antenna complex are calculated on the basis of the crystal structure of the LH2 (B800-850) complex from Rhodopseudomonas acidophila . This complex contains a ring of 18 tightly coupled bacteriochlorophylls (B850) and a ring of 9 more weakly coupled bacteriochlorophylls (B800). Molecular orbitals for bacteriochlorophylls with the three different geometries seen in the crystal structure are obtained by semiempirical quantum mechanical calculations (QCFF/PI). Exciton and charge-transfer interactions are introduced at the level of configuration interactions. Particular attention is paid to the dependence of these interactions on the interatomic distances and on dielectric screening. Absorption band shapes are treated with the aid of vibronic parameters and homogeneous line widths that have been measured by hole burning (Reddy, N. R. S., et al., Photochem. Photobiol. 1993, 57, 35−39). Inhomogeneous broadening due to diagonal disorder in the monomeric and charge-transfer transition energies is included by a Monte Carlo method. The calculations successfully reproduce the main features of measured absorption and CD spectra of the complex. The results support the view that the excited states of the B850 bacteriochlorophylls are extensively delocalized over the ring of pigments while the excited states of the B800 bacteriochlorophylls are much more localized.

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Metadata

Authors
Alden, R. G., Johnson, E., Nagarajan, V., Parson, W. W., Law, C. J., & Cogdell, R. G.
Venue
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Published
1997-06-01
Volume
101
Issue
23
Pages
4667-4680
ISSN
  • 1520-5207 (ISSN-L)
  • 1520-6106
DOI
10.1021/jp970005r
OpenAlex
W1993914107
Cited by
259
References
30
FWCI
14.79
Type
journal article
Language
en
Open access
closed

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