Investigating the effect of acene-fusion and trifluoroacetyl substitution on the electronic and charge transport properties by density functional theory

We designed novel derivatives of 4,6-di(thiophen-2-yl)pyrimidine (DTP). Two benchmark strategies including mesomerically deactivating group, as well as the extension of π-conjugation bridge (acene-fusion) have been employed to enhance the electrical and charge transport properties. The density funct...

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Principais autores:	Ahmad Irfan, Aijaz Rasool Chaudhry, Abdullah G. Al-Sehemi, Muhammad Sultan Al-Asiri, Shabbir Muhammad, Abul Kalam
Formato:	Artigo
Idioma:	Inglês
Publicado em:	Springer 2016-05-01
Colecção:	Journal of Saudi Chemical Society
Assuntos:	Quantum chemical investigations Organic field-effect transistors Electro-optical properties Transfer integrals
Acesso em linha:	http://www.sciencedirect.com/science/article/pii/S1319610314001379
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