Computational investigation of intramolecular reorganization energy in diketopyrrolopyrrole (DPP) derivatives

ATAHAN EVRENK, Şule

doi:10.3906/kim-1711-21

Computational investigation of intramolecular reorganization energy in diketopyrrolopyrrole (DPP) derivatives

Şule ATAHAN EVRENK (TOBB Ekonomi ve Teknoloji Üniversitesi, Tıp Fakültesi, Ankara, Türkiye)

Turkish Journal of Chemistry

3 0

Yıl: 2018 Cilt: 42 Sayı: 3 Sayfa Aralığı: 869 - 882 Metin Dili: İngilizce DOI: 10.3906/kim-1711-21 İndeks Tarihi: 08-11-2020

Computational investigation of intramolecular reorganization energy in diketopyrrolopyrrole (DPP) derivatives

Öz:

Intramolecular reorganization energy (RE) of molecules derived from the diketopyrrolopyrrole (DPP) unithas been studied using B3LYP/6-31G(d,p) theory. It was found that the replacement of the oxygen atoms with sulfurin the DPP unit led to a smaller RE for both the hole and electron transfer processes. One disadvantage of the sulfurreplacement is the twist of the conjugated backbone, which might impair the π − π interactions in the solid state. TheRE calculated from the adiabatic potential energy surfaces and that derived from the normal mode analysis agreed wellfor both systems. Electronic structure data showed that the replacement of oxygen atoms with sulfur in the DPP unitmight lead to the development of ambipolar compounds with low RE.

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APA	ATAHAN EVRENK Ş (2018). Computational investigation of intramolecular reorganization energy in diketopyrrolopyrrole (DPP) derivatives. , 869 - 882. 10.3906/kim-1711-21
Chicago	ATAHAN EVRENK Şule Computational investigation of intramolecular reorganization energy in diketopyrrolopyrrole (DPP) derivatives. (2018): 869 - 882. 10.3906/kim-1711-21
MLA	ATAHAN EVRENK Şule Computational investigation of intramolecular reorganization energy in diketopyrrolopyrrole (DPP) derivatives. , 2018, ss.869 - 882. 10.3906/kim-1711-21
AMA	ATAHAN EVRENK Ş Computational investigation of intramolecular reorganization energy in diketopyrrolopyrrole (DPP) derivatives. . 2018; 869 - 882. 10.3906/kim-1711-21
Vancouver	ATAHAN EVRENK Ş Computational investigation of intramolecular reorganization energy in diketopyrrolopyrrole (DPP) derivatives. . 2018; 869 - 882. 10.3906/kim-1711-21
IEEE	ATAHAN EVRENK Ş "Computational investigation of intramolecular reorganization energy in diketopyrrolopyrrole (DPP) derivatives." , ss.869 - 882, 2018. 10.3906/kim-1711-21
ISNAD	ATAHAN EVRENK, Şule. "Computational investigation of intramolecular reorganization energy in diketopyrrolopyrrole (DPP) derivatives". (2018), 869-882. https://doi.org/10.3906/kim-1711-21

APA	ATAHAN EVRENK Ş (2018). Computational investigation of intramolecular reorganization energy in diketopyrrolopyrrole (DPP) derivatives. Turkish Journal of Chemistry, 42(3), 869 - 882. 10.3906/kim-1711-21
Chicago	ATAHAN EVRENK Şule Computational investigation of intramolecular reorganization energy in diketopyrrolopyrrole (DPP) derivatives. Turkish Journal of Chemistry 42, no.3 (2018): 869 - 882. 10.3906/kim-1711-21
MLA	ATAHAN EVRENK Şule Computational investigation of intramolecular reorganization energy in diketopyrrolopyrrole (DPP) derivatives. Turkish Journal of Chemistry, vol.42, no.3, 2018, ss.869 - 882. 10.3906/kim-1711-21
AMA	ATAHAN EVRENK Ş Computational investigation of intramolecular reorganization energy in diketopyrrolopyrrole (DPP) derivatives. Turkish Journal of Chemistry. 2018; 42(3): 869 - 882. 10.3906/kim-1711-21
Vancouver	ATAHAN EVRENK Ş Computational investigation of intramolecular reorganization energy in diketopyrrolopyrrole (DPP) derivatives. Turkish Journal of Chemistry. 2018; 42(3): 869 - 882. 10.3906/kim-1711-21
IEEE	ATAHAN EVRENK Ş "Computational investigation of intramolecular reorganization energy in diketopyrrolopyrrole (DPP) derivatives." Turkish Journal of Chemistry, 42, ss.869 - 882, 2018. 10.3906/kim-1711-21
ISNAD	ATAHAN EVRENK, Şule. "Computational investigation of intramolecular reorganization energy in diketopyrrolopyrrole (DPP) derivatives". Turkish Journal of Chemistry 42/3 (2018), 869-882. https://doi.org/10.3906/kim-1711-21