标题：Electron-transfer-coupled S_N2 reaction mechanism in the gas phase
作者机构：School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, PR China
来源：Computational & theoretical chemistry
关键词：Excess electron;Electron solvent effect;Electron-transfer coupled S_N2 mechanism;Menshutkin reaction;DFT calculations
摘要：This calculation introduces a promising way to catalyze gas-phase S_N2 reactions at a unimolecular level by using an excess electron (EE) as an \"electron solvent\". The EE participation leads to very favorable energetics for the reaction, by neutralizing the created positive charge as the reaction proceeds, and by also positioning the transition state earlier. The reaction occurs via an unusual electron-transfer-coupled S_N2 mechanism. EE-transfer from its binding zone to the attacking group is a key step. This work provides additional insights into the unimolecular S_N2 mechanism catalyzed by an EE acting as an \"electron solvent\".