Treatment of substitution and rearrangement mechanisms of transition metal complexes with quantum chemical methods

Article Abstract:

An analysis of the accuracy and the reliability of quantum chemical computations on reaction mechanism are conducted and the strengths and limitations of the used chemical models and computational techniques are illustrated. According to the 'perturbed pentacoordianted species' (PPCS) model, the steric course of substitution reactions is determined mainly by the electronic structure of the metal center but not by the reaction mechanism.

Quantum chemistry

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Theoretical methods of potential use for studies of inorganic reaction mechanisms

Article Abstract:

A review of the theoretical methods applied to the study of inorganic reaction mechanisms is presented with emphasis given to the foundation of these methods and their accuracy. Potential energy surface (PES) and electronic structure theory, exploration of PES, influence of environmental effects on PES, excited states, spectroscopic methods and determination of reaction rates from PESs using statistical approaches are presented.

Spectrum analysis, Spectroscopy, Potential energy

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Recent advances in transition metal catalyzed oxidation of organic substrates with molecular oxygen

Article Abstract:

A review covers the advances of the aerobic epoxidation of alkenes, oxidation of alkenes to alcohols and ketones, Wacker oxidation, allylic oxidation, C-H oxidation, Baeyer-Villiger oxidation, and sulfoxidation reactions whereby the progress made in Wacker oxidation is highlighted. The Wacker oxidation and C-H oxidation of alkanes were successfully performed with environmentally friendly catalysts that could be recycled.

Oxidation-reduction reaction, Oxidation-reduction reactions, Olefins, Alkenes

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