Oxidization of aromatic heterocyclic molecules with superhalogens. (1st June 2021)

• Record Type: Journal Article
• Authors: Xue, Duomei; Chen, Zeren; Liu, Jiayuan; Liu, Jingyao; Wu, Di; Li, Ying; Li, Zhiru
• Is Part Of: Polyhedron. Volume 201(2021)
• Publication Date: 2021-06-01
• Subjects: Superhalogens -- Aromatic heterocyclic molecules -- Oxidize -- Ionization potential -- Electron detachment energies; Chemistry, Inorganic -- Periodicals; Chimie inorganique -- Périodiques; Organometaalverbindingen; Anorganische chemie; 546.05
• DOI: 10.1016/j.poly.2021.115160
• Languages: English
• ISSNs: 0277-5387

Abstract

Graphical abstract: Superhalogens AlF4, MgF3, LiF2, and LiCl2 are able to form stable charge-transfer compounds with pyrrole, furan, and thiophene. As for the pyridine molecule, it can only be ionized and form strongly bound compound when combined with superhalogen SbF6 . Abstract: The ability of superhalogens to oxidize aromatic heterocyclic molecules has been examined on the basis of ab initio and density functional theory calculations. It is found that superhalogens AlF4, MgF3, LiF2, and LiCl2 are able to form stable charge-transfer compounds with pyrrole, furan, and thiophene. As for the pyridine molecule, it can only be ionized and form strongly bound compound when combined with superhalogen SbF6 . Results show that the competition between electron detachment energies of the superhalogen anions and ionization potentials of the aromatic heterocyclic molecules is a key factor for determining the stability of the resulting compounds. And this explains the ineffectiveness of ordinary superhalogens in oxidizing C5 H5 N which has a large ionization potential. These findings may provide new insights into organic aromatic molecule ionization and motivate further research in this direction.