Issue 111, 2016

Optical absorption and electronic spectra of chlorophylls a and b

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

Supplementary files

Article information

Article type
Paper
Submitted
10 Aug 2016
Accepted
24 Oct 2016
First published
17 Nov 2016
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2016,6, 109778-109785

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

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements