One- and two-photon activity of diketopyrrolopyrrole-Zn-porphyrin conjugates: linear and quadratic density functional response theory applied to model systems

  • Md. Mehboob Alam
  • Chantal DanielEmail author
Regular Article
Part of the following topical collections:
  1. Health & Energy from the Sun: a Computational Perspective


The present work, based on linear and quadratic response theories within the framework of time-dependent density functional theory, is devoted to the solvent phase one- and two-photon (TP) absorption properties of four dikeotpyrrolopyrrole (DPP)-substituted Zn-porphyrin complexes and their possible application as photosensitizers in photodynamic cancer therapy. We have also compared our results, wherever possible, with the available experimental data. Our analysis decisively confirms that although the reference compound has very low TP activity the other substituted complexes show a very large TP activity in the tissue penetration region, activity that gradually increases with the number of DPP ligands. We have explained the results by extensive analyses of the orbital excitations as well as the different TP tensor elements involved in the TP absorption process.


Time-dependent density functional theory Two-photon absorption spectra Zinc porphyrins conjugates Charge transfer Optical linear and quadratic responses 



Md. Mehboob Alam gratefully acknowledges support from the Labex “Chimie des Systèmes Complexes” (ANR-10-LABX-0026_CSC). The authors are grateful to Pr Valérie Heitz and Dr Angélique Sour for valuable and stimulating discussions. The European actions COST perspect-H2O and CODEC are acknowledged. The quantum chemical calculations have been performed on the computer nodes of the LCQS, Strasbourg and thanks to the computer facilities of the High-Performance Computing (HPC) regional center of University of Strasbourg.

Supplementary material

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Supplementary material 1 (DOCX 2696 kb)


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Copyright information

© Springer-Verlag Berlin Heidelberg 2016

Authors and Affiliations

  1. 1.Laboratoire de Chimie Quantique, Institut de Chimie Strasbourg, CNRSUniversité de StrasbourgStrasbourg CedexFrance

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