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Issue 111, 2016
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Optical absorption and electronic spectra of chlorophylls a and b

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Abstract

Photosynthesis includes capturing sunlight by an assembly of molecules, called chlorophylls, and directing the harvested energy in the form of electronic excitations to the reaction center. Here we report, using real-space density functional theory and time-dependent density functional theory together with GW calculations, the optical and electronic properties of the two main chlorophylls in green plants, namely, chlorophylls a and b. Furthermore, we estimate the dipole and primitive quadrupole electric moments of these molecules. We employ Casida's assignment ansatz to study the absorption spectra of the chlorophylls in the two main red and blue regions at various environments with different exchange–correlation functionals. In addition, we obtain the band gap of chlorophylls a and b, which are all in remarkable agreement with experimental observations.

Graphical abstract: Optical absorption and electronic spectra of chlorophylls a and b

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Publication details

The article was received on 10 Aug 2016, accepted on 24 Oct 2016 and first published on 17 Nov 2016


Article type: Paper
DOI: 10.1039/C6RA20226H
Citation: RSC Adv., 2016,6, 109778-109785
  • Open access: Creative Commons BY-NC license
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    Optical absorption and electronic spectra of chlorophylls a and b

    L. Hedayatifar, E. Irani, M. Mazarei, S. Rasti, Y. T. Azar, A. T. Rezakhani, A. Mashaghi, F. Shayeganfar, M. Anvari, T. Heydari, A. R. Tabar, N. Nafari, M. A. Vesaghi, R. Asgari and M. R. Rahimi Tabar, RSC Adv., 2016, 6, 109778
    DOI: 10.1039/C6RA20226H

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