Malonaldehyde-like systems: BeF2 clusters—a subtle balance between hydrogen bonds, beryllium bonds, and resonance
EntityUAM. Departamento de Química
https://doi.org/10.3390/sci4010007Sci 4.1 (2022): 7
ProjectGobierno de España. PGC2018-094644-B-C21; Gobierno de España. PID2019-110091GB-I00
Subjectsintramolecular hydrogen-bonds; beryllium bonds; cooperativity; resonance; Química
Rights© 2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license
Esta obra está bajo una Licencia Creative Commons Atribución 4.0 Internacional.
The stability of malonaldehyde is governed by intramolecular hydrogen bonds (IMHBs) as well as in malonaldehyde-like systems where oxygen is replaced by N or S at any of the basic sites. As beryllium bonds have been shown to strongly cooperate with hydrogen bonds, this work explores at the high level ab initio G4 level of theory the effect of including this non-covalent interaction in the system through its association with BeF2. Although malonaldehyde follows the expected trends, where the formation of a pseudocyclic form is favored also when IMHB and Be bonds are present, the subtle balance between both non-covalent interactions leads to some surprising results when other heteroatoms are involved, to the point that interaction energies can be much larger than expected or even cyclization is not favored. A complete analysis using different computational tools gives an answer to those cases escaping the predictable trends
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