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

Şule Atahan EVRENK

Makale detayları

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

Yazarlar:

Şule Atahan EVRENK

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Chemistry 2018 Vol.42 Issue 3, pp.869-882

Belge Tipi:

Makale

Yayın Tarihi:

5/2018

Belge Dili:

Türkçe

Document ID (Org No.):

2000726129

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527

Özet:

 

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

Makale detayları

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

Yazarlar: Şule Atahan EVRENK

Yayıncı: TUBITAK

Dergi: Turkish Journal of Chemistry 2018 Vol.42 Issue 3, pp.869-882

Belge Tipi: Makale

Yayın Tarihi: 5/2018

Belge Dili: Türkçe

Document ID (Org No.): 2000726129

Sıklık: İki Aylık

eISSN: 1303-6130

pISSN: 1300-0527

Sayı

Yazarlar:

Şule Atahan EVRENK

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Chemistry 2018 Vol.42 Issue 3, pp.869-882

Belge Tipi:

Makale

Yayın Tarihi:

5/2018

Belge Dili:

Türkçe

Document ID (Org No.):

2000726129

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527