ArticleMolecules (Basel, Switzerland)2019
Dual Geometry Schemes in Tetrel Bonds: Complexes between TF₄ (T = Si, Ge, Sn) and Pyridine Derivatives.
Article in Molecules (Basel, Switzerland), 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Halogen bonding interactions in the XCJournal of molecular modeling · 2020Article
- Versatility of the Cyano Group in Intermolecular Interactions.Molecules (Basel, Switzerland) · 2020Article
- How Many Pnicogen Bonds can be Formed to a Central Atom Simultaneously?The journal of physical chemistry. A · 2020Article
- Theoretical Studies of IR and NMR Spectral Changes Induced by Sigma-Hole Hydrogen, Halogen, Chalcogen, Pnicogen, and Tetrel Bonds in a Model Protein Environment.Molecules (Basel, Switzerland) · 2019Article
- Effects of Halogen, Chalcogen, Pnicogen, and Tetrel Bonds on IR and NMR Spectra.Molecules (Basel, Switzerland) · 2019Article
- What Is the Nature of Supramolecular Bonding? Comprehensive NBO/NRT Picture of Halogen and Pnicogen Bonding in RPHMolecules (Basel, Switzerland) · 2019Article
- On the ability of pnicogen atoms to engage in both σ and π-hole complexes. Heterodimers of ZFJournal of molecular modeling · 2019Article
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4 authors.
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Abstract
When an N-base approaches the tetrel atom of TF₄ (T = Si, Ge, Sn) the latter molecule deforms from a tetrahedral structure in the monomer to a trigonal bipyramid. The base can situate itself at either an axial or equatorial position, leading to two different equilibrium geometries. The interaction energies are considerably larger for the equatorial structures, up around 50 kcal/mol, which also have a shorter R(T··N) separation. On the other hand, the energy needed to deform the tetrahedral monomer into the equatorial structure is much higher than the equivalent deformation energy in the axial dimer. When these two opposite trends are combined, it is the axial geometry which is somewhat more stable than the equatorial, yielding binding energies in the 8⁻34 kcal/mol range. There is a clear trend of increasing interaction energy as the tetrel atom grows larger: Si < Ge < Sn, a pattern which is accentuated for the binding energies.
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