Interaction of an order of aminoanthraquinones with benzoylisothiocyanate resulting in the formation of new N-benzoyl-N’-(9,10-dioxo-9,10-dihydroanthacen-1-yl)-thioureas was investigated. Quantum-chemical calculations using Gaussian 03W and HyperChem 8 were carried out. On their basis nucleophilic addition of aminoanthraquinones to benzoylisothiocyanate (charge control) was confirmed. A probable mechanism of nucleophilic addition was suggested. Influence of ortho-substituents on the passing of the reaction was explained. Values of absolute hardness and softness of aminoanthraquinones were calculated.
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