Quantum-chemical calculations of NMR chemical shifts of organic molecules: VII. Intramolecular coordination effect in the 29Si NMR spectra of siletanes

Author： Chernyshev K.   Gostevskii B.   Albanov A.   Krivdin L.  

Publisher： MAIK Nauka/Interperiodica

ISSN： 1070-4280

Source： Russian Journal of Organic Chemistry, Vol.49, Iss.1, 2013-01, pp. : 34-41

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Abstract

The effects of intramolecular N→Si coordination and electronic and conformational factors on the chemical shift of 29Si nucleus in silacyclobutane (siletane) derivatives were studied by quantum-chemical methods. Intramolecular coordination induces upfield shift of the 29Si resonance on the average by 50 ppm when the coordination number of the silicon atom increases by unity. The state of conformational equilibrium of siletane derivatives critically affects the accuracy of δSi predictions.

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