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

2010; Brazilian Chemical Society; Volume: 33; Issue: 5 Linguagem: Inglês

10.1590/s0100-40422010000500029

1678-7064

Boaz G. Oliveira, Regiane C. M. U. Araújo, Mozart N. Ramos,

Advanced Chemical Physics Studies

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.