DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel

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Joint publications on Quantumchemical studies on Zeolites • predominant role of • Chemical Concepts from DFT • Conceptual DFT • gradual transition • Electronegativity hardness/softness • Global local What are these descriptors, how do they originate, what is the overall context in which they are to be used? Pag. 30-9-2008 10
2. Chemical Concepts from DFT Fundamentals of DFT : the Electron Density Function as Carrier of Information Hohenberg Kohn Theorems (P. Hohenberg, W. Kohn, Phys. Rev. B136, 864 (1964)) ρ(r) as basic variable ρ(r) determines N (normalization) "The external potential v(r) is determined, within a trivial additive constant, by the electron density ρ(r)" electrons • • • • • • • • • • • ρ(r) for a given ground state compatible with a single v(r) v(r) - nuclei - position/charge Pag. 30-9-2008 11
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: Pag. 30-9-2008 9
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 and 36: 4. Towards the Inclusion of Confine
Page 37 and 38: Atoms • previous work (1992-2005)
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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