Investigating the role of halogen-bonded complexes in microsolvated Y<sup>−</sup>(H<sub>2</sub>O)<sub>n</sub> + CH<sub>3</sub>I S<sub>N</sub>2 reactions
Xiaoyan Ji, Chongyang Zhao, Jing Xie
Abstract
2 reactions. Comprehensive analyses on the structure, charge distribution, and energetics of XC and XTS are provided. This work indicates that the halogen-bonded complex mechanism may be common for alkyl iodides and the information on the potential energy surface is useful in understanding the dynamics behavior of the title and analogous reactions.
Topics & Concepts
HalogenChemistryMoleculeCrystallographyNucleophileStereochemistryCatalysisBiochemistryOrganic chemistryAlkylAdvanced Chemical Physics StudiesFluorine in Organic ChemistryCrystallography and molecular interactions