Shaowen Zhang

Feb 21, 2024 | dx.doi.org | Xiangyu Wu |Chongyang Zhao |Shaowen Zhang |Jing Xie

Single water molecules alone may introduce unusual features into the kinetics and dynamics of chemical reactions. The singly hydrated hydroperoxide anion, HOO–(H2O), was found to be a shapeshifting nucleophile, which can be transformed to HO– solvated by hydrogen peroxide HO–(HOOH). Herein, we performed direct dynamics simulations of its reaction with methyl iodide to investigate the effect of individual water molecules.

Nov 15, 2023 | dx.doi.org | Xiangyu Wu |Yang Hu |Shaowen Zhang |Jing Xie

The microsolvated anions HO–(NH3)n were found to induce new nucleophile NH2–(H2O)(NH3)n−1 via intramolecular proton transfer. Hence, the ion–molecule nucleophilic substitution (SN2) reaction between CH3Cl and these shapeshifting nucleophiles lead to both the HO– path and NH2– path, meaning that the respective attacking nucleophile is HO– or NH2–. The CCSD(T) level of calculation was performed to characterize the potential energy surfaces.