Unravelling the Potential of Ylides in Stabilizing Low-Valent Group 13 Compounds: Theoretical Predictions of Stable, Five-Membered Group 13 (Aluminum and Gallium) Carbenoids Capable of Small-Molecule Activation.
Inorg Chem
; 61(37): 14606-14615, 2022 Sep 19.
Article
em En
| MEDLINE
| ID: mdl-36059112
ABSTRACT
Computational investigations provide evidence toward the remarkable ability of strongly electron-donating ylidic functionalities in stabilizing singlet group 13 carbenoids with promising ligand properties. All of the proposed carbenoids are found to be considerably nucleophilic and possess significant singlet-triplet energy separation values. The calculated activation barriers and reaction free energies obtained for the cleavage of different enthalpically strong bonds by these carbenoids are found to be either comparable to or lower than those of the experimentally evaluated aluminum and gallium carbenoids, thereby indicating their potential in small-molecule activation.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Alumínio
/
Gálio
Tipo de estudo:
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Revista:
Inorg Chem
Ano de publicação:
2022
Tipo de documento:
Article
País de afiliação:
Índia