首页|Analysis of spectator chemical bonds in S(N)2@C and @Si reaction mechanisms in the gas phase
Analysis of spectator chemical bonds in S(N)2@C and @Si reaction mechanisms in the gas phase
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NSTL
Elsevier
In this work, Cl- +AR(3)Cl 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 omega-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 ana -lyses 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 C-R bonds that concentrate density in bond region more efficiently than Si-R.
NSTL
Elsevier
