Molecular Modelling of Acridine Oxidation by Peroxyacids

Volodymyr Dutka1, Yaroslav Kovalskyi1, Olena Aksimentyeva1, Nadia Tkachyk1, Nataliia Oshchapovska1, Halyna Halechko1
Affiliation: 
1 Ivan Franko National University of Lviv, 6, Kyryla&Mefodia St., 79005 Lviv, Ukraine vdutka@ukr.net
DOI: 
https://doi.org/10.23939/chcht13.03.334
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Abstract: 
The optimal geometric structure and reactivity of some peroxyacids, acridine and products of their interaction were calculated by quantum-chemical methods. It was found that the heat of formation of peroxyacids (PA) and carboxylic acids (CA) grow with increasing length of a hydrocarbon radical. The dependencies of the area of PA and molecules of CA on the number of carbon atoms in the molecules are linear. The potentials of ionization of all studied PA are close and lie within the range of 11.22–11.39 eV depending on the calculation methods. The theoretically calculated dipole moments of acids, acridine, peroxyacids, and N-oxide of acridine are in good accordance with experimental values, which indicate the correctness of our calculations. Theoretical calculated values of the heats of formation (ΔНf0) of peroxyacids and acridine are in good accordance with the values obtained by thermo-chemical methods. Calculations indicate that the size of the hydrocarbon radical practically does not affect the value of ΔН0eхр. The results of quantum chemical calculations for the oxidation reaction of acridine may be useful for prediction of other mechanisms of oxidative processes.
References: 

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