DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel

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5. Conclusions • Present day Quantum Chemical Computational Techniques afford detailed studies on reaction path and rate constant of (zeolite) catalysed reactions • Following Parr’s dictum “to calculate a molecule is not to understand it” interpretation of the results provides further insight. Conceptual DFT can play a predominant role in this field. • Global (activation hardness) and local descriptors (local softness, local hardness) offer complementary information in combination with principles such as HSAB an MHP. • When discussing confinement effects care should be taken to make the distinction between pure confinement and effects resulting from the direct interaction with the cage atoms. • The future of a Computational approach to (Zeolite) Catalysis is bright. Pag. 30-9-2008 46
6. Acknowledgments Prof. Wilfried Mortier (KULeuven) Prof. Frank De Proft (VUB) Dr. An Vos Dr. Pierre Mignon Prof. David Tozer (Durham, UK) Alex Borgoo (VUB) and Prof. R. Schoonheydt … ad multos annos 30-9-2008 Pag. 47
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 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: Epilogue: looking back at the 1979-

DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel

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