CALCULATION OF ACIDITY CONSTANTS OF AZO DYES DERIVED 4-(PHENYLDIAZENYL)BENZENE-1,3-DIOL BY DFT METHOD

Year 2015, Volume: 2 Issue: 2, 74 - 77, 30.01.2015

Halil Berber , Ülkü Uysal

Abstract

In this study, all acidity constants of six azo dyes derived from 4-(phenyldiazenyl)benzene-1,3-diol have been calculated by DFT method with Gaussian09 [1] program (B3LYP/6-311++G(d,p)) [2].The theoretical data has compared with those of experimental ones [3]. Then, proton gain and loose centers of these molecules have been determined. It has been indicated that first protonation is on N1 nitrogen with correlation constant R2=0,9996. First deprotonation is on the hydrogen binding O1 with the correlation constants (R2=0, 9957) and second deprotonation is on the hydrogen binding O1 and O2 with R2=0, 9715.

Keywords

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4-(PHENYLDİAZENİL)BENZEN-1,3-DİOLDEN TÜRETİLMİS AZO BOYARLARIN ASİTLIK SABİTLERİNİN DFT METODU İLE HESAPLANMASI

Abstract

Bu çalısmada, 4-(phenyldiazenyl)benzene-1,3-diolden türetilmis altı azo boyar maddenin asitlik sabitleri Gaussian09 [1] program (B3LYP/6-311++G(d,p)) (DFT metodu) ile hesaplanmıstır.[2]. Elde edilen teorik veriler deneysel verilerle kıyaslanmıstır [3].Daha sonra, bu moleküllerin proton alma ve verme merkezleri belirlenmistir. Đlk protonlanmanın N1 azotu üzerinde olduğu (R2=0,9996 korelasyon sabiti) gösterilmistir. Đlk deprotonlanma O1’e bağlı hidrojendendir (R2=0, 9957) ve ikinci deprotonlanma ise O1 ve O2’ye bağlı olan hidrojendendir (R2=0, 9715).

Keywords

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References

• Gaussian 09. Revision B.01. Gaussian Inc. Wallingford. CT., 2009.
• B. Ghalami-Choobar, H. Dezhampanah, P. Nikparsa and A. Ghiami-Shomami, International Journal of Quantum Chemistry, 112, 2275–2280, 2012.
• H. Berber, C. Ogretir, E. C. S. Lekesiz and E. Ermis, J. Chem. Eng. Data, 53 (5), 1049-1055, 2008.