Sławomir J. Grabowski

TL;DR: Calculations were carried out on complexes of ZH4, ZFH3 and ZF4 (Z = C, Si and Ge) molecules with HCN, LiCN and Cl(-) species acting as Lewis bases through nitrogen centre or chlorine ion, finding the electron charge redistribution is the same as that of the SN2 reaction.

TL;DR: Different types of noncovalent interactions such as halogen bond, hydrogen bond, and dihalogen bond are analyzed and it was found that the mechanism of the formation of complexes linked through various interactions is generally the same as that known for the hydrogen bond formation.

TL;DR: Hydrogen and halogen bonds are compared on the basis of ab initio calculations performed for complexes linked through these interactions and the Quantum Theory of Atoms in Molecules and the Natural Bond Orbitals method are applied for a deeper understanding of the nature of interactions.

TL;DR: The calculations were carried out at the MP2(full)/aug-cc-pVTZ level of approximation, the analyses were performed with the use of the Natural Bond Orbital method, the Quantum Theory of 'Atoms in Molecules' (QTAIM) and the Electron Localization Function (ELF) approach and the results obtained are in agreement giving the consistent picture of the complexes' configurations and their electron charge distribution.

TL;DR: It was found that Lewis acid-Lewis base interactions lead to the electron charge redistribution being in agreement with Bent's rule, which explains the formation of nonbonding interactions.