JOURNAL OF CHILEAN CHEMICAL SOCIETY

Vol 62 No 3 (2017): Journal of the Chilean Chemical Society
Original Research Papers

TUNING THE ELECTRONIC, PHOTOPHYSICAL AND CHARGE TRANSFER PROPERTIES OF SMALL D-A MOLECULES BASED ON THIENOPYRAZINE-TERTHIENYLS BY CHANGING THE DONOR FRAGMENT: A DFT STUDY

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  • Youssef Ait Aicha,
  • Si Mohamed Bouzzine,
  • Touriya Zair,
  • Mohammed Bouachrine,
  • Mohamed Hamidi,
  • Guillermo Salgado-Morán,
  • R. Ramirez Tagle,
  • Luis H. Mendoza-Huizar
Youssef Ait Aicha
Equipe de la Chimie des Molécules Bioactives et de l’Environnement, Département de Chimie, Faculté des Sciences, Université Moulay Ismail Equipe d’Electrochimie et Environnement, Faculté des Sciences et Techniques, Université Moulay Ismaïl
Si Mohamed Bouzzine
Centre Régional des Métiers d’Education et de Formation Equipe d’Electrochimie et Environnement, Faculté des Sciences et Techniques, Université Moulay Ismaïl
Touriya Zair
Equipe de la Chimie des Molécules Bioactives et de l’Environnement, Département de Chimie, Faculté des Sciences, Université Moulay Ismail
Mohammed Bouachrine
E.S.T.M, Université Moulay Ismail
Mohamed Hamidi
Equipe d’Electrochimie et Environnement, Faculté des Sciences et Techniques, Université Moulay Ismaïl
Guillermo Salgado-Morán
Departamento de Ciencias, Químicas Facultad de Ciencias Exactas, Universidad Andres Bello
R. Ramirez Tagle
Universidad Bernardo O’Higgins. Facultad de Ingeniería, Ciencia y Tecnología
Luis H. Mendoza-Huizar
Universidad Autónoma del Estado de Hidalgo. Academic Area of Chemistry
Published September 2, 2017
Keywords
  • Thienopyrazine,
  • charge transfer properties,
  • donor-acceptor,
  • DFT
How to Cite
Ait Aicha, Y., Bouzzine, S. M., Zair, T., Bouachrine, M., Hamidi, M., Salgado-Morán, G., Ramirez Tagle, R., & Mendoza-Huizar, L. H. (2017). TUNING THE ELECTRONIC, PHOTOPHYSICAL AND CHARGE TRANSFER PROPERTIES OF SMALL D-A MOLECULES BASED ON THIENOPYRAZINE-TERTHIENYLS BY CHANGING THE DONOR FRAGMENT: A DFT STUDY. Journal of the Chilean Chemical Society, 62(3). Retrieved from https://jcchems.com/index.php/JCCHEMS/article/view/327

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Abstract

Four acceptor-donor organic conjugated molecules based on thieno[3,4-b]pyrazine-terthienyls were analyzed in order to explore the effect of the donor substituent on their molecular structures, electronic and optical properties. Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD/DFT) calculations were carried out employing the B3LYP hybrid functional in combination with the 6-31G(d,p) basis set. The results suggests that the addition of electron-donating substituents to the conjugated molecules can diminish their energy gap value, which is beneficial to the photon harvesting. The lowest-lying absorption spectra of compounds substituted with electron donor groups exhibited a red-shift and a high oscillation factor compared with the unsubstituted molecule. Additionally, the ionization potential (IP), electron affinity (EA), reorganization energy (λ) and open-circuit voltage (Voc) of the molecules were evaluated. According to these values, the molecules show good photovoltaic properties, and efficient charge transfer for hole and electron and balanced charges.

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