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Article

Malonaldehyde-like Systems: BeF2 Clusters—A Subtle Balance between Hydrogen Bonds, Beryllium Bonds, and Resonance

Departamento de Química, Módulo 13, Facultad de Ciencias and Institute of Advanced Chemical Sciences (IAdChem), Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, Cantoblanco, 28049 Madrid, Spain
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Author to whom correspondence should be addressed.
Academic Editor: Sytle M. Antao
Received: 20 November 2021 / Revised: 23 December 2021 / Accepted: 2 February 2022 / Published: 13 February 2022
(This article belongs to the Special Issue Define What Is Not Defined: In Chemistry and Beyond)
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. View Full-Text
Keywords: intramolecular hydrogen-bonds; beryllium bonds; cooperativity; resonance intramolecular hydrogen-bonds; beryllium bonds; cooperativity; resonance
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MDPI and ACS Style

Montero-Campillo, M.M.; Mó, O.; Yáñez, M. Malonaldehyde-like Systems: BeF2 Clusters—A Subtle Balance between Hydrogen Bonds, Beryllium Bonds, and Resonance. Sci 2022, 4, 7. https://doi.org/10.3390/sci4010007

AMA Style

Montero-Campillo MM, Mó O, Yáñez M. Malonaldehyde-like Systems: BeF2 Clusters—A Subtle Balance between Hydrogen Bonds, Beryllium Bonds, and Resonance. Sci. 2022; 4(1):7. https://doi.org/10.3390/sci4010007

Chicago/Turabian Style

Montero-Campillo, M. Merced, Otilia Mó, and Manuel Yáñez. 2022. "Malonaldehyde-like Systems: BeF2 Clusters—A Subtle Balance between Hydrogen Bonds, Beryllium Bonds, and Resonance" Sci 4, no. 1: 7. https://doi.org/10.3390/sci4010007

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