Unveiling the electronic structure peculiarities of phosphine selenides as NMR probes for non-covalent interactions: an experimental and theoretical study.
Phys Chem Chem Phys
; 26(30): 20450-20461, 2024 Jul 31.
Article
em En
| MEDLINE
| ID: mdl-39023050
ABSTRACT
In this work, R3PîSe (R = Me, Et, n-Bu, t-Bu and Ph) were studied experimentally using NMR spectroscopy in solution and the solid-state in combinaton with quantum chemical methods. The study shows that the NMR parameters of these phosphine selenides, such as δP, δSe, and 1JPSe, are sensitive to subtle changes in the electronic environment of the P and Se atoms. Consequently, phosphine selenides R3PîSe can serve as promising spectral probes for the detection and quantitative investigation of various non-covalent interactions. Additionally, the variations of R in phosphine selenides influence the observed NMR spectral parameters, primarily through effects such as π-backdonation and hyperconjugation, which have been observed experimentally and confirmed theoretically.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
PCCP. Phys. chem. chem. phys. (Print)
/
PCCP. Physical chemistry chemical physics (Print)
/
Phys Chem Chem Phys
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
Federação Russa