School of Chemistry and Molecular Biosciences, The University of Queensland, St Lucia, QLD 4072, Australia.
Griffith Institute for Drug Discovery, Griffith University, Nathan, QLD 4111, Australia.
Org Biomol Chem. 2022 Mar 9;20(10):2028-2042. doi: 10.1039/d1ob02139g.
This review examines some of the notable advances and trends that have shaped the field of computational elucidation of organic reaction mechanisms over the last 10-15 years. It highlights the types of mechanistic problems that have recently become possible to study and summarizes the methodological developments that have permitted these new advances. Case studies are taken from three representative areas of organic chemistry-asymmetric catalysis, glycosylation reactions, and single electron transfer reactions-which illustrate themes common to the broader field. These include the trend towards modelling systems that are increasingly complex (both structurally and mechanistically), the growing appreciation of the mechanistic roles of non-covalent interactions, and the increasing ability to explore dynamical features of reaction mechanisms. Some interesting new challenges that have emerged in the field are identified.
这篇综述考察了过去 10-15 年中影响有机反应机理计算阐明领域的一些显著进展和趋势。它强调了最近有可能研究的机械问题的类型，并总结了允许这些新进展的方法学发展。案例研究取自有机化学的三个代表性领域——不对称催化、糖基化反应和单电子转移反应——这些案例说明了更广泛领域的共同主题。其中包括朝着建模越来越复杂的系统（结构和机理上）的趋势、对非共价相互作用的机械作用的认识不断提高，以及探索反应机理动力学特征的能力不断增强。确定了该领域出现的一些有趣的新挑战。
