Related Experiment Video
Updated: Feb 18, 2026
From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
A comparative view on the potential acting on an electron in a molecule and the electrostatic potential through the
Ekaterina Bartashevich1, Vladimir Tsirelson1,2
1South Ural State University, Research and Education Center Nanotechnology, 76, Lenin Ave, Chelyabinsk, 454080, Russia.
Abstract:
This work considers the features of the electrostatic potential (ESP), and the potential acting on an electron in a molecule (PAEM) for the series of isolated dihalide molecules and for their molecular complexes. The joint analysis of these functions enriches the vision of atomic predispositions to the halogen bond formation and reveals details for their characterization. The account for the exchange-correlation interaction in PAEM retains the specific anisotropy of the ESP, which is commonly used for the halogen bonding explanation within σ-hole concept. Along the halogen bonds, the curvatures of PAEM and ESP functions are opposite. Being jointly mapped on the closed isosurfaces of the reduced density gradient, placed between bound atoms, they are significantly differed from the side facing the halogen atom and from the side looking at the electron donor atom. © 2017 Wiley Periodicals, Inc.
More Related Videos
Related Concept Videos
02:48Bond Polarity, Dipole Moment, and Percent Ionic Character
03:37Molecular Shape and Polarity
02:36Molecular Geometry and Dipole Moments
02:45Valence Bond Theory
02:42Valence Bond Theory
02:45Alkyl 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...