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Molecules 2019, 24(2), 308; https://doi.org/10.3390/molecules24020308

Cooperative Effects in Weak Interactions: Enhancement of Tetrel Bonds by Intramolecular Hydrogen Bonds

1
Trinity Biomedical Sciences Institute, School of Chemistry, The University of Dublin, Trinity College, Dublin 2, Ireland
2
Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain
3
Irish Centre of High-End Computing, Grand Canal Quay, Dublin 2, Ireland
4
School of Chemistry, University College Dublin, Belfield, Dublin 4, Ireland
*
Author to whom correspondence should be addressed.
Received: 3 December 2018 / Revised: 8 January 2019 / Accepted: 9 January 2019 / Published: 16 January 2019
(This article belongs to the Special Issue Intramolecular Hydrogen Bonding 2018)
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Abstract

A 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. View Full-Text
Keywords: non-covalent interactions; MP2; binding energy; intramolecular hydrogen bonds; tetrel bonds non-covalent interactions; MP2; binding energy; intramolecular hydrogen bonds; tetrel bonds
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Trujillo, C.; Alkorta, I.; Elguero, J.; Sánchez-Sanz, G. Cooperative Effects in Weak Interactions: Enhancement of Tetrel Bonds by Intramolecular Hydrogen Bonds. Molecules 2019, 24, 308.

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