title: Computational organic chemistry: bridging theory and experiment in establishing the mechanisms of chemical reactions.
abstract: Understanding the mechanisms of chemical reactions, especially catalysis, has been an important and active area of computational organic chemistry, and close collaborations between experimentalists and theorists represent a growing trend. This Perspective provides examples of such productive collaborations. The understanding of various reaction mechanisms and the insight gained from these studies are emphasized. The applications of various experimental techniques in elucidation of reaction details as well as the development of various computational techniques to meet the demand of emerging synthetic methods, e.g., C-H activation, organocatalysis, and single electron transfer, are presented along with some conventional developments of mechanistic aspects. Examples of applications are selected to demonstrate the advantages and limitations of these techniques. Some challenges in the mechanistic studies and predictions of reactions are also analyzed.
authors.affiliation: Lab of Computational Chemistry and Drug Design, Laboratory of Chemical Genomics, Peking University Shenzhen Graduate School , Shenzhen 518055, China.
authors.forename: Gui-Juan
authors.initials: GJ
authors.lastname: Cheng
authors.forename: Xinhao
authors.initials: X
authors.lastname: Zhang
authors.forename: Lung Wa
authors.initials: LW
authors.lastname: Chung
authors.forename: Liping
authors.initials: L
authors.lastname: Xu
authors.forename: Yun-Dong
authors.initials: YD
authors.lastname: Wu
mesh_terms: D002625:Chemistry, Organic / Q000379:methods*; D003198:Computer Simulation; D004579:Electron Transport; D007536:Isomerism; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry
chemical_list: D012997:Solvents