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Title: Insights into colour-tuning of chlorophyll optical response in green plants

Here, we performed first-principles calculations within the framework of real-space time-dependent density functional theory for the complete chlorophyll (Chl) network of the light-harvesting complex from green plants, LHC-II. A local-dipole analysis method developed for this work has made possible the studies of the optical response of individual Chl molecules subjected to the influence of the remainder of the chromophore network. The spectra calculated using our real-space TDDFT method agree with previous suggestions that weak interaction with the protein microenvironment should produce only minor changes in the absorption spectrum of Chl chromophores in LHC-II. In addition, relative shifting of Chl absorption energies leads the stromal and lumenal sides of LHC-II to absorb in slightly different parts of the visible spectrum providing greater coverage of the available light frequencies. The site-specific alterations in Chl excitation energies support the existence of intrinsic energy transfer pathways within the LHC-II complex.
 [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [6] ;  [7] ;  [8] ;  [9]
  1. Univ. de Barcelona, Barcelona (Spain)
  2. Univ. of the Basque Country, Donostia-San Sebastian (Spain)
  3. Univ. of the Basque Country, Donostia-San Sebastian (Spain); Univ. of Coimbra, Coimbra (Portugal)
  4. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  5. Martin-Luther-Univ. Halle-Wittenberg, Halle (Germany)
  6. Univ. of Coimbra, Coimbra (Portugal)
  7. Univ. of Liege, Liege (Belgium)
  8. Stewart Computational Chemistry, Colorado Springs, CO (United States)
  9. Univ. of the Basque Country, Donostia-San Sebastian (Spain); Max Planck Institute for the Structure and Dynamics of Matter and Center for Free-Electron Laser Science, Hamburg (Germany)
Publication Date:
OSTI Identifier:
Grant/Contract Number:
280879-2; CRONOS CP-7P7; 2010 BP-A2-00024; ERC-2010-AdG-267374; 2013081486; 1R44GM108085-01A1; IT395-10; IT578-13; CONT_DOUT/11/UC/405/10150/18/2008; CM1204; MP1306
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 17; Journal Issue: 40; Journal ID: ISSN 1463-9076
Royal Society of Chemistry
Research Org:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Org:
Country of Publication:
United States