Spectroscopic Characterization and Antioxidant Properties of Mandelic Acid and Its Derivatives in a Theoretical and Experimental Approach

被引：7
|
作者：
Parcheta, Monika [1 ]
Swislocka, Renata [1 ]
Swiderski, Grzegorz [1 ]
Matejczyk, Marzena [1 ]
Lewandowski, Wlodzimierz [1 ]
机构：
[1] Bialystok Tech Univ, Dept Chem Biol & Biotechnol, Wiejska 45E, PL-15351 Bialystok, Poland
来源：
MATERIALS | 2022年 / 15卷 / 15期
关键词：
mandelic acid; spectroscopy; DFT calculations; antioxidant assays; NBO; DPPH-CENTER-DOT; HYDROXYMANDELIC ACID; COUPLED ELECTRON; ABTS; AROMATICITY; CAPACITY; ASSAYS;
D O I：
10.3390/ma15155413
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The following article discusses the antioxidant properties of mandelic acid and its hydroxy and methoxy derivatives. The antioxidant capacity of these compounds is determined by DPPH, FRAP, CUPRAC and ABTS. The mechanisms underlying the antioxidant properties are described by BDE, IP, PDE, ETE and PA calculation method values and referenced to experimental data. Thermochemistry, HOMO/LUMO energies, dipole moments, charge distribution, IR, RAMAN, NMR frequencies, binding lengths and angles were calculated using the B3LYP method and the 6-311++G(d,p) basis set. The structure of mandelic acid and its derivatives was determined experimentally using IR and RAMAN spectroscopy.
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页数：20
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