REACTELF · The studies on mechanism of chemical reactions and nature of chemical bonds by means of topological analysis of the electron localization function ELF
FP6 — Marie Curie Actions (Human Resources and Mobility)
- Duration
- 2005-06-18 → 2006-06-17
- EU contribution
- €33,129
- Participants
- 1
- Scheme
- ERG
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Results in brief
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.
Data: CORDIS, © European Union
Project objective
The topological analysis of the Electron Localization Function in conjunction with the Catastrophe Theory is proposed to study a nature of the chemical bonds in clusters of transition metal atoms and breaking/forming of inter-atomic bonds in a number of chemical processes: the perycyclic reactions: the aliphatic and aromatic Claisen rearrangements, the pseudopericyclic reactions: electrocyclization of heptatetraene and its heterosubstituted analogues and rearrangement of the quadricyclane radical cation. In the case of reactions where the chemical bonds contain transition-metal atoms two processes are proposed: a dimerization of the MoP bond and oxygen transfer from the diperoxo complex of molybdenum to ethylene. Studies on a nature of the chemical bonds will be carried out for the FenO, FenN and FenC clusters and iron monoxide clusters FenO and FenO- (n= 2-6). In the case of an adsorption of the HOX (X=F, Cl, Br, I) molecules on surface of ice a topological analysis of the Electron Localization Function will be used to elucidate and compare properties of the oxygen - halogen bond during processes of adsorption.
Original text from CORDIS.
Participants
- UNIVERSITY OF WROCLAW · WROCLAWCoordinatorPoland
Links
Data: CORDIS, © European Union