Abstract
In this work, Cl−+AR3Cl reactions (with A = C and Si, and R = H, Me, Et, Cl, and F) were investigated to evaluate the A–R spectator bond properties at the ω-B97X-D/SPK-TZP level of theory, applying the Quantum Theory of Atoms in Molecules, the Overlap Model, and Local Vibrational Mode theory. The different chemical bond analyses converge to the conclusion (in line with current literature) that the steric hindrance experienced by Cl− in SN2@C reactions can be viewed as a consequence of the greater covalent nature of CR bonds that concentrate density in bond region more efficiently than SiR.
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