The Linear Response Function. - Vrije Universiteit Brussel

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OHOHOHCH 3• Similar behaviour for o,p andm directors• Mesomerically active atoms:2,4,61,4 effect ? AromaticityN. Sablon, F. De Proft, P. Geerlings, Chem.Phys.Lett., 498, 192, 2010Pag.6-1-2012 26
2.5 <strong>The</strong> linear response function as an indicator of aromaticityRelation with the para delocalization index (PDI) derived from AIM( ) ( )∫∫ Γδ A,B = -2 r ,r dr drA B1 2 1 2XCExchange correlation density; integration over atomic basins• quantitative idea of the number of electrons delocalized or shared between A and B(X. Fradera, M.A. Austen, R.F.W Bader, JPCA, 103, 304, 1999.)• investigated as a potential index of aromaticity(J. Poater, X. Fradera, M. Duran, M. Sola, Chem.Eur. J. , 9, 400, 2003)• six membered rings of planar PAH’s• successful correlation of the (1,4) (para) delocalization index with NICS, HOMA, …δAB= δ141423para• Does <strong>Linear</strong> response function χ 1,4 contain similar information?Pag.6-1-2012 27
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: Substituted benzenes vs cyclohexane
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 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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