Towards a Stronger Halogen Bond Involving Astatine: Unexpected Adduct with Bu3 PO Stabilized by Hydrogen Bonding.
Chemistry
; 26(17): 3713-3717, 2020 Mar 23.
Article
em En
| MEDLINE
| ID: mdl-31881101
ABSTRACT
The halogen bond is a powerful tool for the molecular design and pushing the limits of its strength is of major interest. Bearing the most potent halogen-bond donor atom, astatine monoiodide (AtI) was recently successfully probed [Nat. Chem. 2018, 10, 428-434]. In this work, we continue the exploration of adducts between AtI and Lewis bases with the tributylphosphine oxide (Bu3 PO) ligand, revealing the unexpected experimental occurrence of two distinct chemical species with 11 and 21 stoichiometries. The 11 Bu3 POâ
â
â
AtI complex is found to exhibit the strongest astatine-mediated halogen bond so far (with a formation constant of 10(4.24±0.35) ). Quantum chemical calculations unveil the intriguing nature of the 21 2Bu3 POâ
â
â
AtI adduct, involving a halogen bond between AtI and one Bu3 PO molecular unit plus CHâ
â
â
O hydrogen bonds chelating the second Bu3 PO unit.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2020
Tipo de documento:
Article