How Reliable Are Intermolecular Interaction Energies Estimated from Topological Analysis of Experimental Electron Densities?

Spackman Mark A.

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How Reliable Are Intermolecular Interaction Energies Estimated from Topological Analysis of Experimental Electron Densities?

机译：从实验电子密度的拓扑分析估计分子间相互作用能的可靠性如何？

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We examine the reliability of intermolecular interaction energies estimated from intermolecular bond critical point properties of experimental electron densities and show that they are inherently unreliable, typically underestimating but sometimes overestimating more reliable values. Based on these estimates, conclusions regarding the energetic importance of specific intermolecular interactions, especially in the context of crystal packing and crystal engineering, can be misleading.

机译：我们检查了根据实验电子密度的分子间键临界点特性估算的分子间相互作用能的可靠性，并表明它们固有地不可靠，通常会低估但有时会高估更可靠的值。基于这些估计，关于特定分子间相互作用的能量重要性的结论，尤其是在晶体堆积和晶体工程的情况下，可能会产生误导。

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《Crystal growth & design》 |2015年第11期|共5页
作者
Spackman Mark A.;
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正文语种 eng
中图分类晶体学;
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1. How Reliable Are Intermolecular Interaction Energies Estimated from Topological Analysis of Experimental Electron Densities? [J] . Spackman Mark A. Crystal growth & design . 2015,第11期

机译：从实验电子密度的拓扑分析估计分子间相互作用能的可靠性如何？
2. Experimental and theoretical electron-density study of three isoindole derivatives: Topological and Hirshfeld surface analysis of weak intermolecular interactions [J] . Ch?cińska L., Grabowsky S., Maecka M., Acta Crystallographica, Section B. Structural Science . 2011,第6期

机译：三种异吲哚衍生物的实验和理论电子密度研究：弱分子间相互作用的拓扑和Hirshfeld表面分析
3. Experimental and theoretical electron-density study of three isoindole derivatives: topological and Hirshfeld surface analysis of weak intermolecular interactions [J] . Lilianna Ch?cińska Simon Grabowsky Magdalena Ma?ecka Agnieszka J. Rybarczyk-Pirek Andrzej Jó?wiak Carsten Paulmann Peter Luger Acta Crystallographica Section B . 2011,第6期

机译：三种异吲哚衍生物的实验和理论电子密度研究：弱分子间相互作用的拓扑和Hirshfeld表面分析
4. Electron density topological analysis the intermolecular weak interaction between GeH_4 and X(X=He, Ne, Ar and Kr) [C] . LIU YanZhi, LIU Yan, TANG HuiAn, International Conference on Mechatronics and Materials Engineering . 2013

机译：电子密度拓扑分析geh_4和x之间的分子间弱相互作用（x = he，ne，Ar和Kr）
5. Determination of noncovalent intermolecular interaction energy from electron densities. [D] . Ma, Yuguang. 2004

机译：从电子密度确定非共价分子间相互作用能。
6. Application of charge density methods to a protein model compound: Calculation of Coulombic intermolecular interaction energies from the experimental charge density [O] . Xue Li, Guang Wu, Yuriy A. Abramov, 2002

机译：电荷密度方法在蛋白质模型化合物中的应用：根据实验电荷密度计算库仑分子间相互作用能
7. Experimental and theoretical electron density study of three isoindole derivatives: topological and Hirshfeld surface analysis of weak intermolecular interactions [O] . Checinska, L., Grabowsky, S., Malecka, M., 2011

机译：三种异吲哚衍生物的实验和理论电子密度研究：弱分子间相互作用的拓扑和Hirshfeld表面分析

How Reliable Are Intermolecular Interaction Energies Estimated from Topological Analysis of Experimental Electron Densities?

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