Abstract
Experimental and theoretical 29Si NMR studies on cyclic and analogous acyclic organosilanes show that variation of the CR2-Si-CR2 bond angle results in opposite effects on the 29Si NMR shift for cyclic and acyclic systems. Therefore structural predictions for strained organosilanes, based on 29Si NMR data, remain a challenge. A direct correlation of the 29Si NMR shift and the CR2-Si-CR2 bond angle is only possible for related systems. Explanations for this reverse dependence of the 29Si chemical shifts on CR2-Si-CR2 bond angles in cyclic and acyclic systems can be obtained by detailed quantum chemical analyses of the shielding tensors.
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