DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel

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General, schematic energy diagram TS benzene + lewis acid + CH 3 X toluene + lewis acid + HX E 1 E 2 E app E act E 2 ’ E 1 ’ benzene + (lewis acid · CH 3 X) toluene + (lewis acid ·HX) (lewis acid · CH 3 X · benzene) E r (lewis acid · HX · toluene) • formation of a Lewis Acid – CH 3 X - Benzene Complex • single step reaction, without formation of stable intermediates Pag. 30-9-2008 30
Transition States C m H 3Cb X 1 H 2 X 3 X M 2 tsM_Al(OH) 3 tsM_BF 3 tsM_AlCl 3 C m CbH2 O 2 O 3 O 1 Al tsM_L-site • concerted, not synchronous, pathway with cyclic transition structure • migrating methyl group • planar • charge ~ +0.35 a.u. Pag. 30-9-2008 31
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: 3.2 Lewis acid Catalysis: the role
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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