Related Experiment Video
Updated: Mar 25, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Can Fluorinated Molecular Cages Be Utilized as Building Blocks of Hyperhalogens?
Wei-Ming Sun1, Xiang-Hui Li2, Ying Li3
1Faculty of Pharmacy, Fujian Medical University, Fuzhou, 350108, P. R. China.
Abstract:
Based on the density functional theory for exchange-correlation potential, fluorocarbon molecular cages are investigated as building blocks of hyperhalogens. By utilizing C8 F7 as a ligand, a series of hyperhalogen anions, that is, M(C8 F7 )2 (-) (M=Li, Na, and K) and M(C8 F7 )3 (-) (M=Be, Mg, and Ca), are modeled. Calculations show that all the C8 F7 moieties preserve their geometric and electronic integrity in these anions. These anionic molecules possess larger vertical electron detachment energies (5.11-6.45 eV) than that of C8 F7 (-) , verifying their hyperhalogen nature. Moreover, it is also revealed that using larger fluorinated cage C10 F9 as ligands can bring about hyperhalogen anions with larger vertical electron detachment energies. The stability of these studied anions is determined by their large HOMO-LUMO gaps and positive dissociation energies of predetermined possible fragmentation pathways. It is hoped this study will provide an approach for the construction of new types of hyperhalogens and stimulate more research in superatom chemistry.
More Related Videos
Related Concept Videos
Halogens
Alkyl Halides
Alkyl halides are halogen-substituted alkanes wherein one or more hydrogen atoms of an alkane is replaced by a halogen atom such as fluorine, chlorine, bromine, or iodine. The carbon atom in an alkyl halide is bonded to the halogen atom, which is sp3-hybridized and exhibits a tetrahedral shape.
Unlike alkyl halides, compounds in which a halogen atom is bonded to an sp2 -hybridized carbon atom of a carbon-carbon double bond (C=C) are called vinyl halides. Whereas aryl...
ortho–para-Directing Deactivators: Halogens
Hybridization of Atomic Orbitals II
Hybridization of Atomic Orbitals I
Electrophilic Aromatic Substitution: Fluorination and Iodination of Benzene

