The Linear Response Function. - Vrije Universiteit Brussel

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Unsaturated systems• alternating values• C 1 , C 3 , C 5 of the chain: minimaC 0 , C 2 , C 4 , C 6 : maximaR= OH, NH 2 : resonance structures5316 4 2C 1 , C 3 , C 5 : mesomeric passive atoms→ follow same trend as alkane structures (inductive effect)C 0 , C 2 , C 4 , C 6 : mesomeric active atoms→ effect remains consistently large even after 6 bonds (small decrease due tosuperposition of inductive and mesomeric effect)N. Sablon, F. De Proft, P. Geerlings, JPCLett., 1, 1228, 2010Pag.6-1-2012 24
Substituted benzenes vs cyclohexanesχC1C= (i= 2,3,...6)i• cyclohexane:• benzene:• χ decreases exponentially (inductive effect)• influence of OH small• maxima at C 2 , C 4 , C 6 : mesomerically active atoms (mesomeric effect)• minima at C 3 , C 5 : mesomerically inactive atomsPag.6-1-2012 25
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: 2.4 Inductive and mesomeric effects
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 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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