• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>RSC Advances >Attraction or repulsion? Theoretical assessment of bulky alkyl groups by employing dispersion-corrected DFT
【24h】

Attraction or repulsion? Theoretical assessment of bulky alkyl groups by employing dispersion-corrected DFT

机译：吸引还是排斥？使用分散校正的DFT对大体积烷基进行理论评估

获取原文
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

London dispersion, which is the most widespread attractive part of van der Waals force, can be enhanced by introducing a bulky alkyl group to the interacting molecules. However, this strategy will also result in increased steric repulsion. Our theoretical investigation of the attraction–repulsion balance of alkyl groups is implemented, based on an intramolecular configuration torsion system, by varying the sizes and positions of alkyl groups and employing density functional theory (DFT) with or without dispersion correction. The more stabilized folded configurations, higher conversion energy barriers, and stronger alkyl–π interactions are all obtained within the dispersion-corrected DFT calculations. The position of the alkyl is the obvious controlling factor in the configuration conversion. The attractive dispersion effect of the bulky alkyl is better reflected than the steric repulsion. Furthermore, the present findings separate two different reaction pathways depending on two different stereoisomers of the unfolded reactants and the DFT+D3 simulated pathways were proved to be more reasonable.
机译：伦敦分散体是范德华力最广泛的吸引力所在，可以通过将大体积的烷基引入相互作用的分子来增强伦敦分散体。但是，这种策略也会导致空间排斥力增加。我们基于分子内构型扭转系统，通过改变烷基的大小和位置，并采用密度泛函理论（DFT）进行或不进行弥散校正，对烷基的吸引-排斥平衡进行了理论研究。在色散校正的DFT计算中，可以获得更稳定的折叠构型，更高的转化能垒和更强的烷基-π相互作用。烷基的位置是构型转化中明显的控制因素。相比于空间排斥，更好地反映了大体积烷基的吸引人的分散效果。此外，根据未折叠的反应物的两种不同的立体异构体，本发现将两种不同的反应途径分开，并且DFT + D3模拟的途径被证明是更合理的。

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