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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Structural and Electronic Origins Enabling Chlorine Anion Redox in Halide Cathodes
Yun-Ping Chang1, Jheng-Yi Huang1, Po-Jui Chu1
1Department of Chemistry and Advanced Research Center for Green Materials Science and Technology, National Taiwan University, Taipei, Taiwan.
Abstract:
Anion redox has been shown to increase specific capacity in oxide and sulfide cathodes; however, its existence in chloride-based systems remains an open question. Using Li2FeCl4 as the role model, this work investigates potential chlorine anion redox by meticulous structural analysis combined with computational electronic evidence. pDOS and COHP reveal filled nonbonding orbital localization on anion. Electron extraction leads to [FeCl6]n- octahedra distortions as evidenced by pre-edge analysis and theoretical structural optimizations. The observed reductive coupling between iron and chlorine reflects their electronic interaction and charge compensation mechanism. Extending beyond current studies focused on chalcogens, these findings have broadened the scope for the future of anion redox into the chloride family.
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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...

