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

Cristina Trujillo, Ibon Alkorta, José Elguero, Goar Sánchez-Sanz

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Article number308
JournalMolecules
Volume24
Issue number2
DOIs
Publication statusPublished - 16 Jan 2019

Keywords

  • Binding energy
  • Intramolecular hydrogen bonds
  • MP2
  • Non-covalent interactions
  • Tetrel bonds

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