Electronic Interpretation on the Organic Reaction Mechanisms. XII

Use of Local Softness for the Interpretation of Reaction Mechanisms

The application of reactivity parameters derived from density functional theory in a local sense, in particular the softness and Fukui function, to interpret and predict the mechanisms of various organic reactions has been discussed. Local softness is shown to be successful in determining the site-selectivity and regiochemistry and can be used as an alternative to the traditional frontier orbit...

Reasoning and Representation: the Sketching of Organic Chemical Reaction Mechanisms

For nearly a century organic chemists have developed a method of sketching chemical reaction mechanisms in order to reason-out the structural transformations that convert one set of molecules into another. Known informally as pushing electrons (or curly arrows), it is a form of chemical illustration in which a sequence of structures is drawn to represent the movement of electrons and nuclei fro...

Lecture XII: Radiation reaction and binary evolution

Reaction Mechanisms in Organic Synthesis Postgraduate Chemistry Series

The Baeyer-Villiger reaction: solvent effects on reaction mechanisms.

This study focuses on the Baeyer-Villiger reaction of propanone and performic acid, with formic acid as catalyst. Continuum solvation methods (EIF-PCM and CPCM) and two density functionals (B3LYP and MPWB1K) are used to study solvent effects on two types of reaction mechanisms: concerted non-ionic and stepwise ionic. The ionic mechanism is the one found in most organic chemistry textbooks; it b...