A topologia molecular QTAIM e a descrição mecânico-quântica de ligações de hidrogênio e ligações de di-hidrogênio The QTAIM molecular topology and the quantum-mechanical description of hydrogen bonds and dihydrogen bonds

• Main Authors: Boaz G. Oliveira, Regiane C. M. U. Araújo, Mozart N. Ramos
• Format: Article
• Language: English
• Published: Sociedade Brasileira de Química 2010-01-01
• Series: Química Nova
• Subjects: QTAIM; hydrogen bonds; dihydrogen bonds
• Online Access: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422010000500029
• ISSN: 0100-4042; 1678-7064

<abstract language="eng">Hydrogen bonds formed through the interaction between a high electronic density center (lone electron pairs, &#960; or pseudo-&#960; 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 (BeH2, MgH2, 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 &#961; are quantified and the intermolecular regions are characterized as closed-shell interactions through the analysis of the Laplacian field &#8711;2&#961;.