Charge Density Distribution in Vanadium Complexes

Assessment of Vanadium Distribution In

Catalytic oxidations by vanadium complexes

Vanadium haloperoxidases catalyse the oxidation of halides leading to halogenation of substrates or, in the absence of suitable substrates, to oxidation of hydrogen peroxide into singlet oxygen and water. Furthermore, V-haloperoxidases are capable to give enantioselective sulfoxidation under the appropriate conditions. The most interesting model compounds that have been synthesised and studied ...

Systematic experimental charge density analysis of anion receptor complexes.

The first systematic electronic resolution study of a series of urea-based anion receptor complexes is presented. The hydrogen bonding in these multi-component systems was fully characterised using Bader's Quantum Theory of Atoms In Molecules (QTAIM) with the strength of the various N-H···anion hydrogen bonds quantified and the individual contributions of different intermolecular forces to the ...

Momentum Distribution and Charge Density in Solid-State Theory *

We present a discussion of a number of conceptual and methodological aspects associated with the theoretical characterization and computat ion of charge densities and momentum distributions in solids. The main ambition has been to stress properties that both exact and approximate quantities must possess. We have also attempted to point out conceptual and computat ional trends which would seem t...

Topological Analysis of Theoretical Charge Density of Alkali Metal Cations (LC, Na+, le)ICrown Ether (18e6) Complexes

The DO1(18c6)fi (MwLi. Na. K and I 8c6=18-crown-6) complexes have been chosen as the model systems toinvestigate the nature of chemical bonds between alkali metal cations and large mffitidentaie orgmnic ligands.The B3LYP/6-3I+G(d,p) level of calculation has been used for obtaining equilibrium geernetnes and p(r)functions (electron density distributions). By the aid of fundamental physical theor...