Forschungs- & Entwicklungsinformationsdienst der Gemeinschaft - CORDIS

Final Activity Report Summary - REACTELF (The studies on mechanism of chemical reactions and nature of chemical bonds by means of topological analysis of the electron localization function ELF)

The Bonding evolution theory (BET) was adopted to study mechanisms of:
1. aromatic and aliphatic Claisen rearrangements;
2. electrocyclisation of (2Z)-2,4,5-hexatriene-1-imine, (2Z)-2,4,5-hexatrienal and (Z)-1,2,4,6-heptatetraene; and
3. oxygen transfer from the Mimoun-type complex MoO(O2)2OPH3 to ethylene.

BET combines topological analysis of the Electron localisation function (ELF) and catastrophe theory. This strategy allowed characteristics of the reaction pathway through optimised geometries and ELF topologies for corresponding stationary points on the IRC path. Domains of structural stability and separating catastrophes were distinguished on the IRC path which corresponded to breaking or formation of the chemical bonds. An analysis of ELF carried out for Transition structure (TS) revealed that TS was not associated with any special chemical event and new bonds were formed after TS.

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