...
  • 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 >Quantification of the Push_Pull Effect in Substituted Alkynes. Evaluation of ±I/±M Substituent Effects in Terms of C≡C Bond Length Variation
【24h】

Quantification of the Push_Pull Effect in Substituted Alkynes. Evaluation of ±I/±M Substituent Effects in Terms of C≡C Bond Length Variation

机译：取代炔烃中Push_Pull效应的量化。根据C≡C键长变化评估±I /±M取代基效应

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

~(13)C chemical shifts of alkynes, published to date, were computed at the DFT (B3LYP/6-311G~*) level of theory and compared with the experimental δ values, and the agreement was employed as a measure of quality for the underlying structures. For the corresponding global minima structures, thus obtained, the occupation quotients of antibonding π~* and bonding ,π orbitals (π~*_(C≡C)/π_(C≡C)) and the bond lengths (d_(C≡C)) of the central CC triple bond were computed and correlated to each other. The linear dependence obtained for the two push_pull parameters d_(C≡C) and π~*C≡C/π_(C≡C) quantifies changes in the push_pull effect of substituents while deviations from the best line of fit indicate and ascertain quantitatively to what extend the inductive (±I) substituent effect changes with respect to the bond length of the C≡C triple bond.
机译：在理论的DFT（B3LYP / 6-311G〜*）水平上计算迄今为止炔烃的〜（13）C化学位移，并将其与实验δ值进行比较，并使用该一致性作为质量的度量标准底层结构。对于由此获得的相应的全局极小结构，反键π〜*和键的职业商，π轨道（π〜* _（C≡C）/π_（C≡C））和键长（d_（C≡ C））的中​​央CC三键被计算并相互关联。从两个push_pull参数d_（C≡C）和π〜*C≡C/π​​_（C≡C）获得的线性相关性可量化取代基的push_pull效应的变化，而偏离最佳拟合线则表明并定量确定延伸感应（±I）取代基作用的分子随C≡C三键的键长而变化。

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