Performance of Moller-Plesset second-order perturbation theory and density functional theory in predicting the interaction between stannylenes and aromatic molecules.

ABSTRACT: The performances of Møller-Plesset second-order perturbation theory (MP2) and density functional theory (DFT) have been assessed for the purposes of investigating the interaction between stannylenes and aromatic molecules. The complexes between SnX2 (where X = H, F, Cl, Br, and I) and benzene or pyridine are considered. Structural and energetic properties of such complexes are calculated using six MP2-type and 14 DFT methods. The assessment of the above-mentioned methods is based on the comparison of the structures and interaction energies predicted by these methods with reference computational data. A very detailed analysis of the performances of the MP2-type and DFT methods is carried out for two complexes, namely SnH2-benzene and SnH2-pyridine. Of the MP2-type methods, the reference str

SUBMITTER: Matczak P 

PROVIDER: S-EPMC4326664 | biostudies-literature | 2015 Mar

REPOSITORIES: biostudies-literature