Molecules

Hinz, Ingeborg; Koeber, Karl; Kreuzbichler, Irmingard; Kühn, Peter; Seidel, A.; Kugler, Hans Karl; Wagner, Joachim

doi:10.1007/978-3-662-10317-3_6

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“…The lack of experimental and theoretical information about the beryllium molecule and its derivatives is attributed to two reasons: (1) the high toxicity of the metal and (2) the entangled electronic structure of this system. − Just one of the many proofs illustrating the complexity of the beryllium molecule is all of the early attempts to synthesize it, which yielded beryllium oxide. , The experimental challenges connected to Be 2 synthesis and thus its characterization have been associated with the high melting and boiling points of the molecule because at these temperatures Be vapor is almost monatomic, and on top of that, beryllium is very easily oxidized. Despite all of these technical challenges, in 1984, Bondybey and collaborators obtained beryllium molecules by laser ablation of metallic Be .…”

Section: Introductionmentioning

confidence: 99%

Super Strong Be–Be Bonds: Theoretical Insight into the Electronic Structure of Be–Be Complexes with Radical Ligands

Brea

Corral

2018

J. Phys. Chem. A

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The electronic structure of complexes formed by the interaction of Be with radical ligands (L:Be-Be:L) has been studied by means of the high-level theoretical protocol CCSD(T)/cc-pVTZ. At this level of theory, no matter the nature of the ligand, the Be-Be bond becomes up to 300 times stronger compared to isolated Be, indicating that these kinds of complexes are thermodynamically stable and, thus, that they could be experimentally detected. Moreover, among all of the ligands considered, the strength of the Be-Be bond for L = [CN] was calculated to be 330 kJ·mol, slightly greater than the strongest up to date L = F complex, thus setting a new mark for the strongest Be-Be bond reported so far in the literature. Wave function analysis methods explain this strong interaction as a result of the oxidation of the Be moiety to Be due to charge transfer toward the L ligands. In this study, we have also considered F:Mg-Mg:F complexes, which show very similar properties as the ones described for the analogous F:Be-Be:F.

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