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How Solvation Influences the SN2 versus E2 Competition
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unpublished
We have quantum chemically investigated how solvation influences the competition between the S N 2 and E2 pathways of the model F − + C 2 H 5 Cl reaction. The system is solvated in a stepwise manner by going from the gas phase, then via microsolvation of one to three explicit solvent molecules, then last to bulk solvation using relativistic density functional theory at (COSMO)-ZORA-OLYP/QZ4P. We explain how and why the mechanistic pathway of the system shifts from E2 in the gas phase to S N 2
doi:10.1021/acs.joc.1c02354.s001
fatcat:urq3bn72wnfmtmucp2az3cr3j4