A Quantum Chemical Investigation on the Antioxidant Activity of Licoisoflavone Derivatives

作     者：MALIHE Najafi MEYSAM Najafi MOHAMMAD Najafi 

作者机构：Department of Mathematics Anar Branch Islamic Azad University 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2013年第32卷第9期

页      面：1404-1414页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

主　　题：antioxidant licoisoflavone hydrogen Bond substituent effect 

摘      要：In this paper,21 substituents with various electron donating and electron withdrawing characters were placed in the available positions of Licoisoflavone in order to study their effect on the three O–H bond dissociation enthalpies and ionisation potential via DFT/B3LYP *** show that the B-ring is more important than the A-ring from the BDE and IP point of view because the radical structure formed after hydrogen atom abstraction from the 4-OH group can be stabilized by the resonance between the three *** results show that intramolecular hydrogen bonding effects are able to considerably stabilize the parents and *** NBO analysis results also confirmed the intramolecular hydrogen bond *** formation of strong intramolecular hydrogen bonds and suitable spin density distributions in several radicals result in low BDE and IP *** calculated BDE and IP values have been correlated with Hammett *** found dependencies are suitably linear,which can be important for the synthesis of novel antioxidants based on Licoisoflavone.