@article{article_201841, title={CALCULATION OF ACIDITY CONSTANTS OF AZO DYES DERIVED 4-(PHENYLDIAZENYL)BENZENE-1,3-DIOL BY DFT METHOD}, journal={Journal of the Turkish Chemical Society Section A: Chemistry}, volume={2}, pages={74–77}, year={2015}, DOI={10.18596/jotcsa.16444}, author={Berber, Halil and Uysal, Ülkü}, abstract={<p>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. </p>}, number={2}, publisher={Turkish Chemical Society}