The Linear Response Function. - Vrije Universiteit Brussel

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BorazineStructure III with lone pairs on N: prominent role• associated linear response values reflect (1,4) delocalizationresembling the aromatic situations• B atoms do not have a lone pairAssociated linear response values merely reflect an inductive effect.Pag.6-1-2012 34
Related cases• Boroxine• s-triphosphatriborinX= OX= PHBoroxine: • qualitatively similar to borazine, but even lower aromaticity• (1,4) PLR indexE res0.17 < 0.30 (borazine)27.6 < 61.6Pag.6-1-2012 35
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 and 32: An application: inorganic ringsPag.
Page 33: Valence Bond StructuresX= NH, O, PH
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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