An efficient and flexible approach for local distortion: distortion distribution analysis enabled by fragmentation.

ABSTRACT: Distortion can play crucial roles in influencing structures and properties, as well as enhancing reactivity or selectivity in many chemical and biological systems. The distortion/interaction or activation-strain model is a popular and powerful method for deciphering the origins of activation energies, in which distortion and interaction energies dictate an activation energy. However, decomposition of local distortion energy at the atomic scale remains less clear and straightforward. Knowing such information should deepen our understanding of reaction processes and improve reaction design. Herein, an efficient, general and flexible fragmentation-based approach was proposed to evaluate local distortion energies for various chemical and biological molecules, which can be obtained computationa

SUBMITTER: Yan Z 

PROVIDER: S-EPMC11705382 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature