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- Title
Computational investigation of intramo lecular reorganization energy in diketopyrrolopyrrole (DPP) derivatives.
- Authors
ATAHAN EVRENK, Şule
- Abstract
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-π 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.
- Subjects
PYRROLE derivatives; REORGANIZATION energy; CHARGE exchange; ELECTRONIC structure; SULFUR
- Publication
Turkish Journal of Chemistry, 2018, Vol 42, Issue 3, p869
- ISSN
1300-0527
- Publication type
Article
- DOI
10.3906/kim-1711-21