Electronic Theory and Chemical Reactions

Theory for Diffusion-Limited Oscillating Chemical Reactions

A kinetic description of lattice-gas automaton models for reaction-diffusion systems is presented. It provides corrections to the mean field rate equations in the diffusion-limited regime. When applied to the two-species Maginu model, the theory gives an excellent quantitative prediction of the effect of slow diffusion on the periodic oscillations of the average concentrations in a spatially ho...

Electronic Properties of Gold(I) Compounds Relevance to Chemical Reactions

The chemical reactivity of Au(I)compounds is related to their HOMO-LUMO energy separation. For coordinately unsaturated complexes of Au(I), the excited state (HOMO-LU_MO separation) is only about 2 eV above the ground state. Many Au(I)complexes such as [Au(TPPTS)3]8-and [Au(TPA)3] show visible luminescence from this state even in water solution. Quenching of the phosphorescence relates to the r...

Photo-impulsive reactions in the electronic ground state without electronic excitation: non-photo, non-thermal chemical reactions.

Allyl phenyl ether has an absorption band in the ultraviolet region (λ < 400 nm); therefore, irradiation with few-optical-cycle ultraviolet pulses (λ = 360-440 nm) causes a transition to the ultraviolet band, which leads to an electronic state and a photo-Claisen rearrangement (radical reaction) in the electronic excited state. However, the reaction scheme of allyl phenyl ether under irradiatio...

Chemical reactions.

Chemical salt reactions as algebraic hyperstructures

A salt metathesis reaction is a chemical process involving the exchange of bonds between two reacting chemical species, which results in the creation of products with similar or identical bonding affiliations. Hyperstructure theory is studied from the theoretical point of view and for its applications. In this paper, we provide some examples of hyperstructures associated with salt m...