Komparativna studija 7-hidroksikumarina i 6,7dihidroksikumarina / Comparative study of 7-hydroxycummaryine and 6,7dihydroxicummerine
2019
Marković, Zoran (https://orcid.org/0000-0001-5964-049X) | Numanović, Dženeta | Antonijević, Marko (https://orcid.org/0000-0003-3810-1694) | Milenković, Dejan | Avdović, Edina (https://orcid.org/0000-0003-2473-9603) | Milanović, Žiko (https://orcid.org/0000-0003-1819-2808)
The 7-hydroxycumarin and 6,7-dihydroxycumarin are derivatives of coumarin possess free hydroxyl groups that can be responsible for their good antiradical activity. The M06-2X/6-311++G(d,p) level of theory was aplied, as implemented in Gaussian 09 software package, in order to examine the mechanisms of the antioxidative action of investigated compounds with hydroxy (HO), hydroperoksi (HOO), metil peroksi (CH3OO) radical, in water and benzene. The investigation have shown that HAT and SPLET mechanisms are competitve in the reaction of 6,7-dihydroxycumarin with HO•, while in reaction of 7-hydroxycumarin with same radical all three mechanisms (HAT, SPLET and RAF) are possible in water, as solvent. On the other hand, in benzene the SPLET mechanism is the prevailing mechanism of antiradical activity of investigated compounds. In the reaction of investigated molecules with HOO and CH3OO radicals, the most favourable mechanism is the SPLET mechanism in both solvents.
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