Lu Tian
Beijing Kein Research Center for Natural Sciences, Beijing, 100024, P.R. China.
Angew Chem Int Ed Engl. 2025 Jul;64(29):e202504895. doi: 10.1002/anie.202504895. Epub 2025 May 15.
Understanding the types and locations of interactions between atoms or molecules within a chemical system is a fundamental concern in chemistry. In the field of theoretical and computational chemistry, wavefunction analysis offers various methods based on functions defined in 3D real space, enabling the visual representation of both covalent and noncovalent interactions. These methods provide researchers with an intuitive understanding of molecular interactions and are gaining increasing attention. This review systematically introduces various widely adopted and distinctive visualization methods, such as the noncovalent interaction (NCI) method, the independent gradient model based on Hirshfeld partition of molecular density (IGMH), the interaction region indicator (IRI), the electrostatic potential (ESP), the electron localization function (ELF), and deformation density. Additionally, numerous application examples are provided to help readers recognize the significant practical value of these methods. Also the computer program Multiwfn, which effectively implemented all the introduced methods, is briefly mentioned.
了解化学系统中原子或分子之间相互作用的类型和位置是化学领域的一个基本关注点。在理论和计算化学领域，波函数分析基于在三维实空间中定义的函数提供了各种方法，能够直观呈现共价和非共价相互作用。这些方法为研究人员提供了对分子相互作用的直观理解，并且越来越受到关注。本综述系统地介绍了各种广泛采用且独特的可视化方法，如非共价相互作用（NCI）方法、基于分子密度的Hirshfeld划分的独立梯度模型（IGMH）、相互作用区域指示器（IRI）、静电势（ESP）、电子定位函数（ELF）和变形密度。此外，还提供了大量应用实例，以帮助读者认识到这些方法的重要实用价值。还简要提及了有效实现所有介绍方法的计算机程序Multiwfn。
