Chemical bonding in cuprous complexes with simple nitriles: octet rule and resonance concepts versus quantitative charge-redistribution analysis.
Phys Chem Chem Phys
; 22(36): 20238-20247, 2020 Sep 23.
Article
em En
| MEDLINE
| ID: mdl-32584345
ABSTRACT
Chemical bonding in a set of six cuprous complexes with simple nitriles (CN-, HNC, HCN, CH3NC, and CH3CN) is investigated by means of a recently devised analysis scheme framed in density-functional theory and quantitatively singling out concurrent charge flows such as σ donation and π backdonation. The results of our analysis are comparatively assessed against qualitative models for charge redistribution based on the popular concepts of octet rule and resonance structures, and the relative importance of different charge-flow channels relating to σ donation, π back-donation, polarization, and hyperconjugation is discussed on a quantitative basis.
Texto completo:
1
Base de dados:
MEDLINE
Tipo de estudo:
Qualitative_research
Idioma:
En
Revista:
Phys Chem Chem Phys
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2020
Tipo de documento:
Article
País de afiliação:
Itália