Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 3 Nobel Street, Moscow, 121025, Russian Federation.
EaStCHEM School of Chemistry and Centre for Science at Extreme Conditions, University of Edinburgh, Edinburgh, United Kingdom, EH9 3FD.
Sci Rep. 2020 May 8;10(1):7816. doi: 10.1038/s41598-020-64261-4.
The study of van der Waals interactions plays a central role in the understanding of bonding across a range of biological, chemical and physical phenomena. The presence of van der Waals interactions can be identified through analysis of the reduced density gradient, a fundamental parameter at the core of Density Functional Theory. An extension of Bader's Quantum Theory of Atoms in Molecules is developed here through combination with the analysis of the reduced density gradient. Through this development, a new quantum chemical topological tool is presented: the volumetric source function. This technique allows insight into the atomic composition of van der Waals interactions, offering the first route towards applying the highly successful source function to these disperse interactions. A new algorithm has been implemented in the open-source code, CRITIC2, and tested on acetone, adipic and maleic acids molecular crystals, each stabilized by van der Waals interactions. This novel technique for studying van der Waals interactions at an atomic level offers unprecedented opportunities in the fundamental study of intermolecular interactions and molecular design for crystal engineering, drug design and bio-macromolecular processes.
范德华相互作用的研究在理解一系列生物、化学和物理现象中的键合中起着核心作用。范德华相互作用的存在可以通过分析约化密度梯度来识别，这是密度泛函理论核心的基本参数。本文通过结合对约化密度梯度的分析，对 Bader 的分子中原子的量子理论进行了扩展。通过这种发展，提出了一种新的量子化学拓扑工具：体积源函数。该技术可以深入了解范德华相互作用的原子组成，为将源函数成功应用于这些分散相互作用提供了第一条途径。在开源代码 CRITIC2 中实现了一种新算法，并在丙酮、己二酸和马来酸分子晶体上进行了测试，这些晶体都由范德华相互作用稳定。这种在原子水平上研究范德华相互作用的新方法为研究分子间相互作用和分子设计提供了前所未有的机会，可用于晶体工程、药物设计和生物大分子过程。
