Scavening Potency of Anion of Gallic Acid with Different Radicals

Abstract

In this paper antioxidative mechanisms HAT, SPLET and SET-PT of the carboxylate anion of gallic acid (GA¯) with different radicals (OO−, OH, and CH3OO) were investigated. For this reason were examined ΔHBDE, ΔHIP and ΔHPA values of the corresponding reactions in water and pentyl ethanoate as solvents. For this purpose the M052X/6-311++G(d,p) theoretical models was applied. It was found that SET-PT is not favorable reaction path for all anions of GA (GA¯) in both solvents. On the other hand, HAT and SPLET mechanisms are competitive in all cases. Which of mentioned reaction path is predominant depends on the properties of anions, radicals and solvents.

U ovom radu su ispitani HAT, SPLET i SET-PT mehanizmi antioksidativnog delovanja karboksilatnog anjona galne kiseline (GA¯) sa različitim radikalima (OO−, OH i CH3OO). U tom cilju ispitane su ΔHBDE, ΔHIP i ΔHPA vrednosti odgovarajućih reakcija u vodi i pentiletanoatu kao rastvaračima. Za to je korišćen M052X/6- 311++G(d,p) teorijski model. Nađeno je da SET-PT mehanizam nije povoljan reakcioni put niti za jedan anjon galne kiseline (GA¯) u oba rastvarača. S druge strane, HAT i SPLET mehanizmi su konkurentni u svim slučajevima. Koji od reakcionih puteva je predominantan zavisi od osobina anjona, radikala i rastvarača.