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Ferrocene and its derivatives are invaluable in the synthesis of substances used in various sectors of the national economy; novelty of scientific work in quantum chemical analysis of the mechanisms of p-ferrocenylphenol and ferrocenylbenzoic acid alkylation reactions. In addition, synthesis products have been studied using modern quantum chemical methods. Traditional and modern quantum chemical methods were used to study the practical significance of p-ferrocenylphenol and ferrocenylbenzoic acid alkylation reactions. Calculation of energy values of reagents and products was carried out in Gaussian 98W program at bases 3-21G and 6-31G of the DFT/B3LYP hybrid method.