A DFT investigation of a polycyclic stannylene model; structural characterization and stability assessment

Abstract

The first part of this study aims at evaluating by DFT methods the structural features and the stability of a stannylene derivative, Sn(II) being included into an extended polycyclic framework. Natural Bond Orbital (NBO) analyses are performed in order to understand bonding patterns and also the role of secondary electronic effects on the stability of this unsaturated derivative. In the second part, the coordination of NHC and THF ligands to the Sn(II) atom of the polycyclic stannylene species are investigated. The strength of these interactions and the nature of the chemical bonds formed are also discussed.