Structure of Flavones and Flavonols. Part II: Role of Position on the O-H Bond Dissociation Enthalpy

Maria Hr. Vakarelska-Popovska; Zhivko As. Velkov

首页> 外文期刊>Computational Chemistry >Structure of Flavones and Flavonols. Part II: Role of Position on the O-H Bond Dissociation Enthalpy

【24h】

Structure of Flavones and Flavonols. Part II: Role of Position on the O-H Bond Dissociation Enthalpy

机译：黄酮和黄酮醇的结构。第二部分：位置在O-H键离解焓上的作用

获取原文

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

The enthalpies of bond dissociations of the hydroxyl groups, the energy of the highest occupied molecular orbitals and the corresponding radicals spin densities of all possible ten isomeric mono-hydroxyl flavones are calculated by means of 3-parameter Becke, Lee, Yang and Parr functional. The structural factors affecting these descriptors of radical-scavenging activity are outlined. The results obtained show that the hydroxyl groups in ring A and C are more involved in the process of a radical-capturing than recently believed.

机译：羟基的键解离焓，最高占据分子轨道的能量以及所有可能的十种异构单羟基黄酮的相应自由基自旋密度是通过3参数Becke，Lee，Yang和Parr官能度计算的。概述了影响这些自由基清除活性描述符的结构因素。获得的结果表明，与最近认为的相比，环A和C中的羟基更多地参与自由基捕获的过程。

著录项

来源
《Computational Chemistry》 |2014年第1期|共5页
作者
Maria Hr. Vakarelska-Popovska; Zhivko As. Velkov;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种
中图分类物理化学（理论化学）、化学物理学;
关键词

相似文献

外文文献
中文文献
专利

1. Density functional theory (B3LYP) study of substituent effects on O-H bond dissociation enthalpies of trans -resveratrol derivatives and the role of intramolecular hydrogen bonds [J] . Nazarparvar E., Zahedi M., Klein E. The Journal of Organic Chemistry . 2012,第22期

机译：密度泛函理论（B3LYP）研究取代基对反式白藜芦醇衍生物的O-H键离解焓的影响以及分子内氢键的作用
2. Substituent Effects on O-H Bond Dissociation Enthalpies and Ionization Potentials of Catechols: A DFT Study and Its Implications in the Rational Design of Phenolic Antioxidants and Elucidation of Structure - Activity Relationships for Flavonoid Antio [J] . Hong-Yu Zhang, You-Min Sun, Xin-Li Wang Chemistry: A European journal . 2003,第2期

机译：取代基对邻苯二酚的O-H键离解焓和电离势的影响：DFT研究及其对酚类抗氧化剂的合理设计和类黄酮类抗氧化剂的结构-活性关系的阐明
3. Enthalpy of Formation and O-H Bond Dissociation Enthalpy of Phenol: Inconsistency between Theory and Experiment [J] . Dorofeeva Olga V., Ryzhova Oxana N. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2016,第15期

机译：苯的生成焓和O-H键解离焓：理论与实验不一致
4. Bond Dissociation Enthalpies of the CO-NO_2 Bonds in Nitric Acid EsterGroups and in Peroxo-nitrite and Peroxo-nitrate Groups Determined by DFT Calculations [C] . Manfred A. Bonn Energetic Materials: Processing and Product Design . 2008

机译：用DFT计算确定硝酸酯基，过氧亚硝酸盐和过氧硝酸盐中CO-NO_2键的键解离焓
5. Structure, heats of formation, and bond dissociation energies of group IIIA-group IVA-group VA molecules for chemical hydrogen storage systems. [D] . Grant, Daniel Justin. 2010

机译：用于化学氢存储系统的IIIA组IVA组VA分子的结构，形成热和键解离能。
6. Electron-Induced Dissociation (EID) for Structure Characterization of Glycerophosphatidylcholine: Determination of Double Bond Positions and Localization of Acyl Chains [O] . Jace W. Jones, Christopher J. Thompson, Claire L. Carter, -1

机译：电子诱导解离（EID）的甘油磷脂酰胆碱的结构表征：双键位置的确定和酰基链的定位。
7. Critical re-evaluation of the O-H bond dissociation enthalpy in phenol [O] . Mulder, Peter, Korth, Hans-Gert, Pratt, Derek A., 2005

机译：苯酚中O-H键离解焓的关键重新评估

Structure of Flavones and Flavonols. Part II: Role of Position on the O-H Bond Dissociation Enthalpy

摘要

著录项

相似文献

相关主题

期刊订阅