ELFT HÍRADÓ

[ortvay AT achilles.elte.hu (Ortvay kollokvium)]

ELTE Fizika Intezet


                             ORTVAY KOLLOKVIUM

                    2009. aprilis 30. , csutortok, 15 orakor
  Az ELTE Pazmany Peter s. 1/A alatti epuleteben a foldszinti 0.83 eloadoban

                                Gregory A. Chass
            (School of Chemistry, University of Wales, Bangor, UK): 
"Quasi-Elastic Neutron Spectroscopy and Electronic Density in Catalysis 
Towards Rational Design of Pd-Based Catalysts" 

Kivonatos ismertetes:

"How can Quasi-Elastic Neutron Spectroscopy (QENS) and changes in electronic 
topology be used to characterise the roles of intra-molecular hindrance and 
molecular entropy in catalysed bond formations within complex systems?" 

Specific examples of Palladium-based catalysts used for C-C bond formation in 
industry will be used to illustrate the utility of these techniques. 

Despite the rapid development of cross-coupling protocols, the mechanistic 
pathways by which these reactions proceed are still not well understood. As 
we 
are interested in through space interactions during the formation and 
breaking 
of bonds, we employ atoms-in-molecules (AIM) analyses of the wavefunctions 
generated. This necessitated the use of all-electron basis sets, rather than 
effective-core potentials. The talk examines the role of normal modes of 
vibration and includes evaluation of activation energies for Me-group 
rotations 
and red-shifting of C-H bond stretches, towards a synergy between experiment 
and theor 

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