DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel

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<strong>DFT</strong> based – spherical Confinement approach (collaboration with D.J.Tozer) • Atomic Radius R A =λB A Bragg radius • Within the sphere: convertional v xc • outside the sphere: v xc = constant ensuring appropriate asymptotic density decay λ=1.7 λ=3.0 λ=4.0 λ↑ →molecule is trapped within cavity resembling an ellipsoid Pag. 30-9-2008 38
An atom test case: helium Radial Density Distribution V=9.10 3 au ensures “atom trapped in a spherical wall” Atom increases its HOMO-LUMO gap upon confinement i.e. becomes “harder” λ= 3 B He = 0.35 Å λB He ~ 2a.u. cfr earlier (1992-2005) work Number of electrons outside this region < 10 -7 Pag. 30-9-2008 39
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: Atoms • previous work (1992-2005)
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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