Your browser doesn't support javascript.
loading
Tuning the metal-ligand bond in the σ-complexes of stannylenes and azabenzenes.
Bankiewicz, Barbara; Kupfer, Stephan; Matczak, Piotr.
Afiliação
  • Bankiewicz B; Faculty of Chemistry, University of Bialystok, Bialystok, Poland.
  • Kupfer S; Institute of Physical Chemistry, Friedrich-Schiller University Jena, Jena, Germany.
  • Matczak P; Faculty of Chemistry, University of Lódz, Lodz, Poland.
J Comput Chem ; 42(29): 2103-2115, 2021 Nov 05.
Article em En | MEDLINE | ID: mdl-34420225
The metal-ligand bond in a set of 60 σ-complexes has been investigated by electronic structure computations. These σ-complexes originate from the unique combination of 12 stannylenes (SnX2 ) with five azabenzene ligands (pyridine, pyrazine, pyrimidine, pyridazine, and s-triazine), where the nitrogen center of the ligand acts as σ-donor and the tin(II) center as σ-acceptor in a 1:1 fashion. The Sn ← N bond and the total interaction between the stannylene and azabenzene moieties of the σ-complexes are characterized in depth to relate the Sn ← N strength to the substitution pattern at SnX2 and to the number and the positioning of N atoms in the azabenzenes. Such X substituents as (iso)cyano and trifluoromethyl groups enhance the interaction strength, while the presence of alkyl, phenyl, and silyl substituents in SnX2 diminishes the stability of σ-complexes. A gradual weakening of the total interaction is associated with the growing number of N atoms in the azabenzenes, while the N-atom positioning in pyridazine is particularly effective in strengthening the interaction with stannylenes. Variations in the Sn ← N bond strength usually follow those in the total interaction between the moieties but the interacting quantum atoms picture of Sn ← N reveals certain intriguing exceptions.
Palavras-chave

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article