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Title

Cooperative effects in weak interactions: Enhancement of tetrel bonds by intramolecular hydrogen bonds

AuthorsTrujillo, Cristina; Alkorta, Ibon ; Elguero, José ; Sánchez-Sánchez, Goar
KeywordsTetrel bonds
Binding energy
Intramolecular hydrogen bonds
MP2
Non-covalent interactions
Issue Date2019
PublisherMolecular Diversity Preservation International
CitationMolecules 24 (2019)
AbstractA series of silyl and germanium complexes containing halogen atoms (fluorine and chlorine atoms) and exhibiting tetrel bonds with Lewis bases were analyzed by means of Møller-Plesset computational theory. Binding energies of germanium derivatives were more negative than silicon ones. Amongst the different Lewis bases utilized, ammonia produced the strongest tetrel bonded complexes in both Ge and Si cases, and substitution of the F atom by Cl led to stronger complexes with an ethylene backbone. However, with phenyl backbones, the fluorosilyl complexes were shown to be less stable than the chlorosilyl ones, but the opposite occurred for halogermanium complexes. In all the cases studied, the presence of a hydroxyl group enhanced the tetrel bond. That effect becomes more remarkable when an intramolecular hydrogen bond between the halogen and the hydrogen atom of the hydroxyl group takes places.
Publisher version (URL)http://dx.doi.org/10.3390/molecules24020308
URIhttp://hdl.handle.net/10261/176470
Identifiersdoi: 10.3390/molecules24020308
issn: 1420-3049
e-issn: 1420-3049
Appears in Collections:(IQM) Artículos
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