A topologia molecular QTAIM e a descrição mecânico-quântica de ligações de hidrogênio e ligações de di-hidrogênio

Abstract

Recebido em 26/6/09; aceito em 10/1/10; publicado na web em 23/4/10 THE QTAIM MOLECULAR TOPOLOGY AND THE QUANTUM-MECHANICAL DESCRIPTION OF HYDROGEN BONDS AND DIHYDROGEN BONDS. Hydrogen bonds formed through the interaction between a high electronic density center (lone electron pairs, π or pseudo-π bonds) and proton donors cause important electronic and vibrational phenomena in many systems. However, it was demonstrated that proton donors interact with hydrides, such as alkali and alkaline earth metals (BeH 2 , MgH 2 , LiH and NaH), what yields a new type of interaction so-called dihydrogen bonds. The characterization of these interactions has been performed at light of the Quantum Theory of Atoms in Molecules (QTAIM), by which the electronic densities r are quantified and the intermolecular regions are characterized as closed-shell interactions through the analysis of the Laplacian field ∇ 2 r.