TY  - JOUR
T1  - CALCULATION OF ACIDITY CONSTANTS OF AZO DYES DERIVED 4-(PHENYLDIAZENYL)BENZENE-1,3-DIOL BY DFT METHOD
TT  - 4-(PHENYLDİAZENİL)BENZEN-1,3-DİOLDEN TÜRETİLMİS AZO BOYARLARIN ASİTLIK SABİTLERİNİN DFT METODU İLE HESAPLANMASI
AU  - Berber, Halil
AU  - Uysal, Ülkü
PY  - 2015
DA  - January
DO  - 10.18596/jotcsa.16444
JF  - Journal of the Turkish Chemical Society Section A: Chemistry
JO  - JOTCSA
PB  - Turkish Chemical Society
WT  - DergiPark
SN  - 2149-0120
SP  - 74
EP  - 77
VL  - 2
IS  - 2
LA  - en
AB  - 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 beenindicated that first protonation is on N1 nitrogen with correlation constant R2=0,9996. Firstdeprotonation 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.
N2  - Bu çalısmada, 4-(phenyldiazenyl)benzene-1,3-diolden türetilmis altı azo boyar maddeninasitlik sabitleri Gaussian09 [1] program (B3LYP/6-311++G(d,p)) (DFT metodu) ilehesaplanmıstır.[2]. Elde edilen teorik veriler deneysel verilerle kıyaslanmıstır [3].Dahasonra, bu moleküllerin proton alma ve verme merkezleri belirlenmistir. Đlk protonlanmanınN1 azotu üzerinde olduğu (R2=0,9996 korelasyon sabiti) gösterilmistir. Đlk deprotonlanmaO1’e bağlı hidrojendendir (R2=0, 9957) ve ikinci deprotonlanma ise O1 ve O2’ye bağlı olanhidrojendendir (R2=0, 9715).
CR  - Gaussian 09. Revision B.01. Gaussian Inc. Wallingford. CT., 2009.
CR  - B. Ghalami-Choobar, H. Dezhampanah, P. Nikparsa and A. Ghiami-Shomami, International Journal of Quantum Chemistry, 112, 2275–2280, 2012.
CR  - H. Berber, C. Ogretir, E. C. S. Lekesiz and E. Ermis, J. Chem. Eng. Data, 53 (5), 1049-1055, 2008.
UR  - https://doi.org/10.18596/jotcsa.16444
L1  - https://dergipark.org.tr/en/download/article-file/178711
ER  -