Theoretical insight into the interaction between SnX2 (X = H, F, Cl, Br, I) and benzene.

ABSTRACT: For a series of five model complexes composed of a singlet SnX2 molecule (X = H, F, Cl, Br, I) and a benzene molecule, the first-principles calculations of their energetics and the analysis of their electron density topology have been performed. The CCSD(T)/CBS interaction energy between SnX2 and C6H6 fall into the range between -10.0 and -11.2 kcal/mol, which indicates that the complexes are rather weakly bound. The relevant role of electrostatic and dispersion contributions to the interaction energy between SnX2 and C6H6 is highlighted in the results obtained from the symmetry-adapted perturbation theory (SAPT). The electron density topological analysis has been carried out using the quantum theory of atoms in molecules (QTAIM) and the noncovalent interactions (NCI) visualization index.

SUBMITTER: Matczak P 

PROVIDER: S-EPMC4985535 | biostudies-literature | 2016 Sep

REPOSITORIES: biostudies-literature