Molecules, Vol. 23, Pages 2642: Strong Tetrel Bonds: Theoretical Aspects and Experimental Evidence

Molecules, Vol. 23, Pages 2642: Strong Tetrel Bonds: Theoretical Aspects and Experimental Evidence
Molecules doi: 10.3390/molecules23102642
Authors:
Mehdi D. Esrafili
Parisasadat Mousavian

In recent years, noncovalent interactions involving group-14 elements of the periodic table acting as a Lewis acid center (or tetrel-bonding interactions) have attracted considerable attention due to their potential applications in supramolecular chemistry, material science and so on. The aim of the present study is to characterize the geometry, strength and bonding properties of strong tetrel-bond interactions in some charge-assisted tetrel-bonded complexes. Ab initio calculations are performed, and the results are supported by the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) approaches. The interaction energies of the anionic tetrel-bonded complexes formed between XF3M molecule (X=F, CN; M=Si, Ge and Sn) and A− anions (A−=F−, Cl−, Br−, CN−, NC− and N3−) vary between −16.35 and −96.30 kcal/mol. The M atom in these complexes is generally characterized by pentavalency, i.e., is hypervalent. Moreover, the QTAIM analysis confirms that the anionic tetrel-bonding interaction in these systems could be classified as a strong interaction with some covalent character. On the other hand, it is found that the tetrel-bond in...

Source: Molecules - October 15, 2018 Category: Chemistry Authors: Mehdi D. Esrafili Parisasadat Mousavian Tags: Article Source Type: research