Tetrylenes: Electronic Structure, Stability, Reactivity, and Ligand Properties-A Comparative DFT Study

A comprehensive theoretical analysis of the electronic structure, reactivity, and ligand properties for various types of divalent derivatives of group 14 elements, tetrylenes, R2E (E = C, Si, Ge, Sn), was performed at the DFT level. For a deeper understanding of the stability and the origin of chemical properties of tetrylenes, molecules stable in the monomeric form in the solid state with real substituents were considered. Tetrylenes stabilized by various factors were studied: steric shielding, attachment of electron-withdrawing substituents to E atom, electron delocalization, and intramolecular coordination bonding. The effect of various stabilization factors on the chemical and ligand properties of tetrylenes was investigated using theoretical modeling. The obtained data can be used for the rational design of tetrylenes and their complexes with transition metals and can also serve as a comprehensive tutorial on the theoretical aspects of the structure and reactivity of tetrylenes within one approach and at one level of theory.

Automated summary

The study conducted a comprehensive theoretical analysis of the electronic structure, reactivity, and ligand properties of tetrylenes, divalent derivatives of group 14 elements, at the DFT level. Various stabilization factors were investigated for their effects on the chemical and ligand properties of tetrylenes. The data obtained can be used for rational design of tetrylenes and their complexes with transition metals.