Terpene dispersion energy donor ligands in borane complexes.
Chem Commun (Camb)
; 58(71): 9910-9913, 2022 Sep 01.
Article
em En
| MEDLINE
| ID: mdl-35979664
ABSTRACT
Structural characterization of the complex [B(ß-pinane)3] (1) reveals non-covalent Hâ¯H contacts that are consistent with the generation of London dispersion energies involving the ß-pinane ligand frameworks. The homolytic fragmentations of 1, and camphane and sabinane analogues ([B(camphane)3] (2) and [B(sabinane)3] (3)) were studied computationally. Isodesmic exchange results showed that London dispersion interactions are highly dependent on the terpene's stereochemistry, with the ß-pinane framework providing the greatest dispersion free energy (ΔG = -7.9 kcal mol-1) with Grimme's dispersion correction (D3BJ) employed. PMe3 was used to coordinate to [B(ß-pinane)3], giving the complex [Me3P-B(ß-pinane)3] (4), which displayed a dynamic coordination equilibrium in solution. The association process was found to be slightly endergonic at 302 K (ΔG = +0.29 kcal mol-1).
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Boranos
Idioma:
En
Revista:
Chem Commun (Camb)
Assunto da revista:
QUIMICA
Ano de publicação:
2022
Tipo de documento:
Article
País de afiliação:
Estados Unidos