The Linear Response Function. - Vrije Universiteit Brussel

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Borazine• Typical resonance pattern observed in aromatic systems is recovered if one of the N-atoms is chosenas the reference atom.• Purely inductive behaviour (exponential decay of electron delocalization with internuclear distance)is recovered if one of the B-atoms is chosen as the reference atom.Dual picture of aromatic character of borazine(cfr. ongoing debate in the literature)Cfr. Valence bond study:J. Engelberts, R. Havenith, J. Van Lenthe, L. Jenneskens, P. Fowler,Inorg. Chem., 44, 5266, 2005Pag.6-1-2012 32
Valence Bond StructuresX= NH, O, PHMolecule E res W(I) W(II) W(III) W(IV)B 3 N 3 H 6 61.6 0.05 0.05 0.90 0.00B 3 O 3 H 3 27.6 0.02 0.02 0.96 0.00B 3 P 3 H 6 132.6 0.21 0.21 0.58 0.00C 6 H 6 161.4 0.47 0.47 0.03 0.03Resonance Energy (kJ mol -1 ) and weights W of the four Valence Bond Structures.Pag.6-1-2012 33
Page 1 and 2: The Linear Response Function.Paul G
Page 3 and 4: 1. Introduction : Chemical Concepts
Page 5 and 6: Conceptual DFT (R.G. Parr, W. Yang,
Page 7 and 8: Identification of two first derivat
Page 9 and 10: What about third order derivatives?
Page 11 and 12: What about the remaining second ord
Page 13 and 14: 2.2 Direct evaluation of the second
Page 15 and 16: An example H 2 COFukui function f +
Page 17 and 18: ? Visualisation /interpretation of
Page 19 and 20: 2.3 An Orbital based approach• Si
Page 21 and 22: H 2 OPresent methodO H1 H2O -1.76H
Page 23 and 24: 2.4 Inductive and mesomeric effects
Page 25 and 26: Substituted benzenes vs cyclohexane
Page 27 and 28: 2.5 The linear response function as
Page 29 and 30: Pag.6-1-2012 29• typical benzene-
Page 31: An application: inorganic ringsPag.
Page 35 and 36: Related cases• Boroxine• s-trip
Page 37 and 38: 4. Conclusions• Conceptual DFT of
Page 39 and 40: A Comment on “the nearsightedness

The Linear Response Function. - Vrije Universiteit Brussel

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