...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study of Molecular Structures and Properties of the Complete Series of Chlorophenols
【24h】

Theoretical Study of Molecular Structures and Properties of the Complete Series of Chlorophenols

机译：完整系列氯酚分子结构和性质的理论研究

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Density functional theory and ab initio molecular orbital calculations have been carried out to investigate the molecular structures and properties of all 19 chlorophenol congeners.The results have been delineanated systematically in terms of the position and the total number of chlorine substitutions.Intramolecular hydrogen bonding in ortho chlorophenols and the induction by the electron-withdrawing chlorine are identified as strongly affecting the stability,structure,and properties of these compounds.Ortho chlorophenols are found to be more stable than other isomers as a result of intramolecular hydrogen bonding.Correlations between the known acidities of chlorophenols and the molecular structures are presented.Ortho chlorophenols are more acidic than other isomers because of the large inductive effect of chlorine on the hydroxyl group in close proximity.For the same reason,the acidity of a chlorophenol increases with the number of chlorine substitutions.Major trends and variations in molecular structure and properties,including O-H and C-O bond lengths,O-H stretching and torsional frequencies,average C-C bond lengths,and C-Cl bond lengths,are discussed in light of the intramolecular hydrogen bonding and the induction of chlorine.
机译：进行了密度泛函理论和从头算的分子轨道计算，以研究所有19种氯酚同类物的分子结构和性质，并根据氯的取代位置和总数对系统进行了描述。氯酚和吸电子氯的诱导被认为强烈影响这些化合物的稳定性，结构和性能。由于分子内的氢键作用，发现邻氯酚比其他异构体更稳定。已知酸度之间的相关性邻氯酚比其他异构体更酸性，这是因为氯对紧邻的羟基有很大的诱导作用。基于同样的原因，氯酚的酸度随氯取代数的增加而增加。 。主要趋势和变化结合分子内氢键和氯的诱导，讨论了分子结构和性质，包括O-H和C-O键长，O-H拉伸和扭转频率，平均C-C键长和C-Cl键长。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号