STRUCTURE AND BONDING IN CHAIN-LIKE POLYHALONIUM CATIONS AND POLYHALIDE ANIONS Academic Article

abstract

• Ab initio calculations with both all-electron basis sets and effective core potentials (ECP) were employed to study the bonding in chain-like polyhalogen cations and anions. An electron density analysis based on Bader's theory of atoms in molecules shows that these polyhalogen cations and anions can be described in terms of the VSEPR model. On the basis of this analysis one can also distinguish covalent and dative bonds in these polyhalogen cations and anions. Covalent bonds exist only between atoms where both are four-coordinate (including the number of lone pairs), because higher coordinate halogens must form a three-centre four-electron bond with its adjacent atoms. The arrangement of iodine-fluorine contacts in the crystal structure of (I5+)(AsF6-) can be explained by the distributions of lone pairs associated with the relevant iodines. 1993.

authors

• Hall, Michael

published proceedings

• POLYHEDRON

author list (cited authors)

• LIN, Z. Y., & HALL, M. B.

citation count

• 23

complete list of authors

• LIN, ZY||HALL, MB

publication date

• January 1993

publisher

• Elsevier  Publisher

keywords

• 34 Chemical Sciences
• 3402 Inorganic Chemistry
• 3406 Physical Chemistry
• 3407 Theoretical And Computational Chemistry

Digital Object Identifier (DOI)

• 10.1016/S0277-5387(00)84589-1

start page

• 1499

end page

• 1504

volume

• 12

issue

• 12

URL

• http://dx.doi.org/10.1016/s0277-5387(00)84589-1