Silatranes: Relationship between the experimental Si ← N dative bond length and its calculated energy according to AIM analysis data
Irina V. Sterkhova, Аlexander А. Korlyukov, N. F. Lazareva, Владимир И. Смирнов
Abstract
X-ray structures of a number of silatranes with Si ← N dative bonds of various lengths were analyzed using the AIM analysis method. The features of the effect of substituents at the silicon atom and in the silatranyl core on the length of the Si ← N dative bond have been established. The relationship between optimazed in the crystal length of the Si ← N dative bond and its calculated energy with a high correlation coefficient is obtained. A similar dependence was obtained for the electron density at the bond critical point of the Si ← N dative contact. The calculated value of the positive charge on silicon atoms is determined by the electronegative properties of the axial substituent.