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DFT and TD-DFT Studies of Mg-Substitution in Chlorophyll by Cr(II), Fe(II) and Ni(II)

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Abstract

Electronic contributions in electronic transitions and energetic data associated to the Mg-substitution in chlorophyll by three transition metals: chrom (Cr2+), iron (Fe2+) and nickel (Ni2+) have been studied theoretically using density functional theory and time dependent density functional theory (TD-DFT) methods. The binding energies are stronger than for Mg2+ in the case of all three cations especially in the case of Ni2+. The Mg-substitution process is found to be exergonic for all title elements in gas phase and in acetonitrile using both implicit and explicit models of solvation. The natural population analysis results, which estimated by natural bond orbital analysis, showed significant charge transfer from pheophytin ligand to the central cation. The UV–visible proprieties of the different substitution compounds have been studied using the TD-DFT method evidencing that substitution of Mg by Cr, Fe or Ni is associated to a blue shift of the Q-band for the three cations.

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Adapted from ref. 32

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Authors and Affiliations

  1. Laboratoire de Spectroscopie Atomique, Moléculaire et Applications-LSAMA, Faculté des Science de Tunis, Université de Tunis el Manar, 1060, Tunis, Tunisia

    Rim Bechaieb & Zohra B. Lakhdar

  2. Laboratoire de Synthèse Organique et Hétérocyclique, Département de chimie, Faculté des Sciences de Tunis, Université de Tunis el Manar, 2092, Tunis, Tunisia

    Rim Bechaieb

  3. Laboratoire de Chimie Théorique, Sorbonne Universités, UPMC Univ Paris 06, UMR 7616, 75005, Paris, France

    Rim Bechaieb & Hélène Gérard

  4. Laboratoire de Chimie Théorique, CNRS, UMR 7616, 75005, Paris, France

    Hélène Gérard

Authors
  1. Rim Bechaieb
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  2. Zohra B. Lakhdar
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  3. Hélène Gérard
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Correspondence to Rim Bechaieb.

Additional information

Electronic Supplementary Information (ESI) available: Cartesian coordinates and thermodynamic data for all optimized geometries and TD-DFT simulation. See DOI:10.1039/x0xx00000x.

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Bechaieb, R., Lakhdar, Z.B. & Gérard, H. DFT and TD-DFT Studies of Mg-Substitution in Chlorophyll by Cr(II), Fe(II) and Ni(II). Chemistry Africa 1, 79–86 (2018). https://doi.org/10.1007/s42250-018-0003-y

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  • DOI: https://doi.org/10.1007/s42250-018-0003-y

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