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

机译：吸引力还是排斥？ 通过采用分散校正DFT的体积烷基的理论评价

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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-p 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：通过将庞大的烷基引入相互作用分子，可以提高伦敦分散，即van der WaaS力的最普遍的van der WaaS力部分。但是，这种策略也会导致空间排斥增加。通过改变烷基的尺寸和位置并采用密度泛函理论（DFT），基于分子内构型扭转系统，实施了对烷基吸引排放平衡的理论研究，并采用密度官能理论（DFT），或者没有分散校正。在分散校正的DFT计算中，都可以获得更稳定的折叠配置，更高的转化能屏障和更强的烷基-P相互作用。烷基的位置是配置转化中的明显控制因子。庞大的烷基的吸引性分散效果比空间排斥更好地反映。此外，本发现根据展开反应物的两种不同立体异构体分离两种不同的反应途径，并且证明了DFT + D3模拟途径更合理。

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  • 来源
    《RSC Advances》 |2018年第5期|共8页
  • 作者

    Xie Mo; Lu Wei;

  • 作者单位

    South Univ Sci &

    Technol China Dept Chem Shenzhen 518055 Guangdong Peoples R China;

    South Univ Sci &

    Technol China Dept Chem Shenzhen 518055 Guangdong Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
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