Steric Effect: Partitioning in Atomic and Functional Group Contributions

Miquel Torrent-Sucarrat; Shubin Liu; Frank De Proft

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Steric Effect: Partitioning in Atomic and Functional Group Contributions

机译：立体效应：划分原子和官能团的贡献

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The recently proposed density-based quantification of the steric effect, based on an alternative energy partition scheme where the total electronic energy is decomposed into contributions from three independent effects, steric, electrostatic, and fermionic quantum, is investigated at the atomic and functional group levels in this work. Reasonable trends and linear relationships between theoretical and experimental scales of the steric effect at both group and entire molecular levels have been observed, providing further evidence that the newly defined quantity can serve as an intrinsic measurement of the steric effect for molecular systems.

机译：最近提出了基于密度的空间效应量化方法，该方法基于一种替代的能量分配方案，在该方案中，将总电子能量分解为空间，静电和费米子量子这三个独立效应的贡献，在原子和官能团水平上在这项工作中。已经观察到在组和整个分子水平上空间效应的理论和实验规模之间的合理趋势和线性关系，这进一步证明了新定义的量可以作为分子系统空间效应的内在度量。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2009年第15期|共5页
作者
Miquel Torrent-Sucarrat; Shubin Liu; Frank De Proft;
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正文语种 eng
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Partitioning; Group Contributions; quantification;

机译：分区;小组贡献;量化;

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1. Steric Effect: Partitioning in Atomic and Functional Group Contributions [J] . Miquel Torrent-Sucarrat, Shubin Liu, Frank De Proft The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2009,第15期

机译：立体效应：划分原子和官能团的贡献
2. Analysis of transition state stabilization by non-covalent interactions in organocatalysis: application of atomic and functional-group partitioned symmetry-adapted perturbation theory to the addition of organoboron reagents to fluoroketones [J] . Bakr Brandon W., Sherrill C. David Physical chemistry chemical physics: PCCP . 2018,第27期

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4. Mechanisms of Type III Polyketide SynthaseFunctional Diversity: From `Steric Modulation'to the 'Reaction Partitioning' Model [C] . Michael B. Austin, Joseph P. Noel American Chemical Society . 2006

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Steric Effect: Partitioning in Atomic and Functional Group Contributions

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