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- W1826201068 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." @default.
- W1826201068 created "2016-06-24" @default.
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- W1826201068 date "2015-01-30" @default.
- W1826201068 modified "2023-09-25" @default.
- W1826201068 title "CALCULATION OF ACIDITY CONSTANTS OF AZO DYES DERIVED 4-(PHENYLDIAZENYL)BENZENE-1,3-DIOL BY DFT METHOD" @default.
- W1826201068 doi "https://doi.org/10.18596/jotcsa.16444" @default.
- W1826201068 hasPublicationYear "2015" @default.
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