The Linear Response Function. - Vrije Universiteit Brussel

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s-triphosphatriborin (X=PH)Linear response curves: similar to benzene irrespective of the reference atom (B or P) considered• PLR0.87: important degree of aromaticity ∼ benzene• E res 132.6kJ mol -1 cfr benzene 161.4Significant contributions of structures I en II• Also in benzene I and II are the two preponderant structuress-triphosphatriborin takes an intermediate position between the aromaticbenzene and the non-aromatic borazine or boroxine cases.Qualitative trend in atom condensed linear response functions parallels thecontribution of possible Kekulé structures to the resonance energy in thecontext of VB Theory.N. Sablon, F. De Proft, P. Geerlings, PCCP, 14, xxx, 2012Pag.6-1-2012 36
4. Conclusions• Conceptual DFT offers a broad spectrum of reactivitydescriptors. Selected third order derivatives may containimportant chemical information.• The “missing” second order derivative, the “linear responsefunction”, comes within reach and is a tool to see how ∆vperturbations are propagated through a molecule its chemicalrelevance becomes apparent.• The computational results reveal that important chemicalinformation can be retrieved from the linear responsefunction: from inductive and mesomeric effects to thearomatic character of organic and inorganic rings.Pag.6-1-2012 37
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 and 34: Valence Bond StructuresX= NH, O, PH
Page 35: Related cases• Boroxine• s-trip
Page 39 and 40: A Comment on “the nearsightedness

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