Publication

A theoretical study on the formation of EX4+ and E2X5+ (E = P, As; X = Br, I) from Ag+ and EX3/X2

Ingo Krossing
2005
Journal Articles

Abstract

The mechanism and the thermodn. of the formation of EX2+, EX4+ and E2X5+ (E = As, P; X = Br, I) was carefully analyzed with MP2/TZVPP calcns. and inclusion of entropy and solvation effects (COSMO model approximating CH2Cl2). Thus, as likely intermediates the complexes of Ag+ and one or two EX3 as well as EX3/X2 were optimized. The global min. isomers of the Ag(EX3)2+ intermediates were found to be P-coordinated Ag(PI3)2+ and (BrPBr2)Ag(PBr3)+ but exclusively halogen coordinated Ag(X2AsX)2+ complexes. Similarly complicated is the situation for the Ag(EX3)(X2)+ intermediates: (I3E)Ag(I2)+, (BrAsBr2)Ag(Br2)+ and (Br3P)(Br-Br)Ag+ complexes were found to be the global min. Based on all available results likely mechanisms for the formation of the known PX4+, AsBr4+, P2X5+ salts (X = Br, I) from these intermediates were proposed. An explanation for the failure to prep. an AsI4+ salt is also given. [on SciFinder (R)]

Official source

https://infoscience.epfl.ch/entities/publication/ead0b93e-7871-4693-8be6-a515eb9c4fe2

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Ingo Krossing
2005
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/ead0b93e-7871-4693-8be6-a515eb9c4fe2

About this result

Related concepts (10)

Coordination complex

A coordination complex is a chemical compound consisting of a central atom or ion, which is usually metallic and is called the coordination centre, and a surrounding array of bound molecules or ions, that are in turn known as ligands or complexing agents. Many metal-containing compounds, especially those that include transition metals (elements like titanium that belong to the periodic table's d-block), are coordination complexes. Coordination complexes are so pervasive that their structures and reactions are described in many ways, sometimes confusingly.

Theoretical chemistry

Theoretical chemistry is the branch of chemistry which develops theoretical generalizations that are part of the theoretical arsenal of modern chemistry: for example, the concepts of chemical bonding, chemical reaction, valence, the surface of potential energy, molecular orbitals, orbital interactions, and molecule activation. Theoretical chemistry unites principles and concepts common to all branches of chemistry. Within the framework of theoretical chemistry, there is a systematization of chemical laws, principles and rules, their refinement and detailing, the construction of a hierarchy.

Chemical bond

A chemical bond is a lasting attraction between atoms or ions that enables the formation of molecules, crystals, and other structures. The bond may result from the electrostatic force between oppositely charged ions as in ionic bonds, or through the sharing of electrons as in covalent bonds. The strength of chemical bonds varies considerably; there are "strong bonds" or "primary bonds" such as covalent, ionic and metallic bonds, and "weak bonds" or "secondary bonds" such as dipole–dipole interactions, the London dispersion force, and hydrogen bonding.

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A theoretical study on the formation of EX4+ and E2X5+ (E = P, As; X = Br, I) from Ag+ and EX3/X2

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