Structure and bonding of proximity-enforced main-group dimers stabilized by a rigid naphthyridine diimine ligand.
J Comput Chem
; 44(3): 456-467, 2023 Jan 30.
Article
in En
| MEDLINE
| ID: mdl-36054757
ABSTRACT
The development of ligands capable of effectively stabilizing highly reactive main-group species has led to the experimental realization of a variety of systems with fascinating properties. In this work, we computationally investigate the electronic, structural, energetic, and bonding features of proximity-enforced group 13-15 homodimers stabilized by a rigid expanded pincer ligand based on the 1,8-naphthyridine (napy) core. We show that the redox-active naphthyridine diimine (NDI) ligand enables a wide variety of structural motifs and element-element interaction modes, the latter ranging from isolated, element-centered lone pairs (e.g., E = Si, Ge) to cases where through-space π bonds (E = Pb), element-element multiple bonds (E = P, As) and biradical ground states (E = N) are observed. Our results hint at the feasibility of NDI-E2 species as viable synthetic targets, highlighting the versatility and potential applications of napy-based ligands in main-group chemistry.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
J Comput Chem
Journal subject:
QUIMICA
Year:
2023
Document type:
Article
Affiliation country:
Germany