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A Trade-off between Solvation and Collision Activation in Steering Competing E2 and S_(N)2 dynamics

Precision Chemistry 2024年第1期2卷 40-48页

作者： Hongyi Wang Xu Liu Siwei Zhao Gang Fu Wenqing Zhen Li Yang Jiaxu Zhang State Key Laboratory of Urban Water Resource and Environment MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and StorageSchool of Chemistry and Chemical EngineeringHarbin Institute of TechnologyHarbin 150001P.R.China College of Chemistry Liaoning UniversityShenyang 110036P.R.China

The prototypical E2 elimination and SN2 sub-stitution reactions between microsolvated fluoride and ethyl bromide show unexpected dynamic behaviors in mechanistic evolution driven by solvation and collision *** the steric effects,the gas-phase selectivity favors an E2 pathway barely dependent on collision ***,base solvation steers the reaction in an effective way toward substitution at a near-thermal energy,whereas the governing high-energy events retain *** dynamics simulations reproduce exper-imental findings and uncover a crucial solute-solvent coupling in determining such competing ***,collision activation can tune the underlying atomistic dynamics essentially in the reactant entrance channel and cause a mechanism *** features for the ubiquitous competing E2/SN2 dynamics remain quite unknown,providing unique insight into reaction selectivity for complex chemical networks.

关键词： E2/S_(N)2 Competition atomistic dynamics Reaction Mechanisms Microsolvation Collision Activation

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E2/S_(N)2 Selectivity Driven by Reaction dynamics. Insight into Halogen Bonding

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Precision Chemistry 2023年第8期1卷 507-515页

作者： Siwei Zhao Hongyi Wang Gang Fu Wenqing Zhen Meiling Liu Li Yang Jiaxu Zhang MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage School of Chemistry and Chemical EngineeringState Key Laboratory of Urban Water Resource and EnvironmentHarbin Institute of TechnologyHarbin 150001People’s Republic of China

Ubiquitous competition of stereospecific E2 elimination versus SN2 substitution is of central importance in chemical ***,we uncover how the nature of the leaving group affects the intrinsic competing dynamics that remains largely unknown as opposed to its role in *** are presented for a prototype case of fluoride anion reacting with ethyl chloride,compared to reacting with ethyl *** dynamics simulations reproduce scattering signatures observed in experiments and reveal that the direct stripping/rebound mechanisms characterize the E2/S_(N)2 reactions,in line with their dynamic fingerprints *** similar structures and energetics are found for the Cl^(−)and I^(−)leaving halides,whereas the competing dynamics show markedly distinct features.A halogen-bonding attraction is found to be crucial that modifies the interaction potential in the entrance channel and essentially tunes the underlying atomistic behaviors causing a mechanistic *** work highlights the dynamical effects induced by a leaving group on the proceedings of baseinduced elimination and nucleophilic substitution,providing a unique insight into the reaction selectivity for complex chemical networks and environments.

关键词： E2/S_(N)2 Competition atomistic dynamics Reaction Mechanisms Leaving Group Halogen Bond

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