SMART Laboratory, Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126, Pisa, Italy.
J Comput Chem. 2018 Dec 5;39(31):2607-2617. doi: 10.1002/jcc.25523. Epub 2018 Oct 2.
An integrated environment for the analysis of chemical bonding based on immersive virtual reality is presented. Using a multiscreen stereoscopic projection system, researchers are cast into the world of atoms and molecules, where they can visualize at a human scale the electron charge rearrangement (computed via state-of-the-art quantum-chemical methods) occurring on bond formation throughout the molecular region. Thanks to specifically designed features, such a virtual laboratory couples the immediacy of an immersive experience with a powerful, recently developed method yielding quantitative, spatially detailed pictures of the several charge flows involved in the formation of a chemical bond. By means of two case studies on organometallic complexes, we show how familiar concepts in coordination chemistry, such as donation and back-donation charge flows, can be effectively identified and quantified to predict experimental observables. © 2018 Wiley Periodicals, Inc.
呈现了一个基于沉浸式虚拟现实的化学成键分析集成环境。利用多屏幕立体投影系统，研究人员被投射到原子和分子的世界中，在这个世界中，他们可以在人类尺度上可视化分子区域中整个分子键形成过程中发生的电子电荷重排（通过最先进的量子化学方法计算得出）。由于具有专门设计的功能，这样的虚拟实验室将沉浸式体验的直接性与一种强大的、最近开发的方法相结合，该方法能够对化学成键过程中涉及的几个电荷流进行定量的、空间详细的描绘。通过对两个有机金属配合物的案例研究，我们展示了如何有效地识别和量化配位化学中常见的概念，如捐赠和反捐赠电荷流，以预测实验可观察量。© 2018 年 Wiley 期刊出版公司
