DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel

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• Confirmed by later work by Corma and coworkers, using a supermolecule approach, on ethylene, benzene, toluene in a zeolite cage and naphtalene in pure silica structures “ avoiding the interference of electrostatic effects”. ( F.Marquez, C.M. Zicovich-Wilson, A. Corma, E. Palomares, H. Garcia, J.Phys.Chem.B, 105, 9973 (2001) Are these results reflecting “pure confinement” effects or are (still) electrostatic, polarization, … effects at work due to the direct interaction between guest molecule and confining atoms? B A Study of pure confinement effects on global and local DFT based reactivity descriptors Pag. 30-9-2008 36
Atoms • previous work (1992-2005) (impenetrable spherical cavity) by Goldman, Garza, Sen, Chattaraj • blue shifted transition frequencies • increasing hardness • decreasing polarizability • decreasing electronegativity Our approach Pag. 30-9-2008 37
Page 1 and 2: DFT Reactivity Descriptors and Cata
Page 3 and 4: Outline 1. Robert Schoonheydt and t
Page 5 and 6: Pag. 30-9-2008 5
Page 7 and 8: Pag. 30-9-2008 7
Page 9 and 10: Pag. 30-9-2008 9
Page 11 and 12: 2. Chemical Concepts from DFT Funda
Page 13 and 14: Conceptual DFT (R.G. Parr, W. Yang,
Page 15 and 16: Identification of two first derivat
Page 17 and 18: • Ambiguity in the definition var
Page 19 and 20: Applications until now mostly on (g
Page 21 and 22: 3. Some applications of global and
Page 23 and 24: The Two Step Consecutive Mechanism
Page 25 and 26: • Rate Constant Evaluation • Tr
Page 27 and 28: • Local level • Softness indica
Page 29 and 30: 3.2 Lewis acid Catalysis: the role
Page 31 and 32: Transition States C m H 3Cb X 1 H 2
Page 33 and 34: Cyclic TS characterized by several
Page 35: 4. Towards the Inclusion of Confine
Page 39 and 40: An atom test case: helium Radial De
Page 41 and 42: Ethylene: planar confinement • Sa
Page 43 and 44: A first try: an order of magnitude
Page 45 and 46: Epilogue: looking back at the 1979-
Page 47: 6. Acknowledgments Prof. Wilfried M

DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel

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