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The origin in deshielding of 29Si NMR chemical shifts in R3Si-X, where X = H, OMe, Cl, OTf, [CH6B11X6], toluene, and OX (OX = surface oxygen), as well as iPr3Si+ and Mes3Si+ were studied using DFT methods. At the M06-L/6-31G(d,p) level of theory the geometry optimized structures agree well with those obtained experimentally. The trends in 29Si NMR chemical shift also reproduce experimental trends; iPr3Si-H has the most shielded 29Si NMR chemical shift and free iPr3Si+ or isolable Mes3Si+ have the most deshielded 29Si NMR chemical shift
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