Antioxidants | |
A Quantum Chemical and Statistical Study of Phenolic Schiff Bases with Antioxidant Activity against DPPH Free Radical | |
关键词: Schiff bases; antioxidant activity; DFT; MLR; PCA; HCA; QSAR; | |
DOI : 10.3390/antiox3020309 | |
来源: mdpi | |
【 摘 要 】
Phenolic Schiff bases are known as powerful antioxidants. To select the electronic, 2D and 3D descriptors responsible for the free radical scavenging ability of a series of 30 phenolic Schiff bases, a set of molecular descriptors were calculated by using B3P86 (Becke’s three parameter hybrid functional with Perdew 86 correlation functional) combined with 6-31 + G(d,p) basis set (
【 授权许可】
CC BY
© 2014 by the authors; licensee MDPI, Basel, Switzerland.
【 预 览 】
Files | Size | Format | View |
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RO202003190026603ZK.pdf | 333KB | download |