Dual Geometry Schemes in Tetrel Bonds: Complexes between TF₄ (T = Si, Ge, Sn) and Pyridine Derivatives.
MEP
MP2
NBO
trigonal bipyramid
σ-hole
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
21 Jan 2019
21 Jan 2019
Historique:
received:
05
01
2019
revised:
18
01
2019
accepted:
18
01
2019
entrez:
24
1
2019
pubmed:
24
1
2019
medline:
12
4
2019
Statut:
epublish
Résumé
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.
Identifiants
pubmed: 30669688
pii: molecules24020376
doi: 10.3390/molecules24020376
pmc: PMC6359171
pii:
doi:
Substances chimiques
Pyridines
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : Ministerstwo Nauki i Szkolnictwa Wyższego
ID : 0401/0188/17
Déclaration de conflit d'intérêts
There are no conflicts to declare.
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