The Linear Response Function. - Vrije Universiteit Brussel

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Ethanal (PBE-6-31+G*)C 1 H 1 O C 2 H 2 H 3 H 4C 1 -4.2080H 1 0.6900 -1.2365O 2.7289 0.3338 -3.7827C 2 0.5067 0.1507 0.3522 -3.3676H 2 0.0966 0.0024 0.1707 0.7813 -1.1413H 3 0.0966 0.0024 0.1707 0.7813 0.0372 -1.1413H 4 0.0892 0.0572 0.0264 0.7950 0.0532 0.0532 -1.0738• diagonal elements: largest in absolute value;χ ;χ :c c1 1χ c 1 ooolarger than in ethanol (-3.428, -2.187)(0.873)higher polarizability of C=O vs C-O bond• decrease in value of off-diagonal elements upon increasing interatomic distance• correlation coefficient with ABEEM (C.S.Wang et al., CPL, 330, 132, 2000): 0.923→ Confidence in use for exploration of (transmission) of inductive and mesomeric effectsin organic chemistry.Pag.6-1-2012 22
2.4 Inductive and mesomeric effects andthe concept of nearsightednessTransmission of a perturbation througha carbon chainχ OX(X= C 0 , C 1 , C 2 …)χ NXSaturated systems• density response of C atoms on heteroatom perturbation decreasesmonotonously with distance• exponential fit: r 2 = 0.982 ( vide infra)Characterizing and quantifyingthe inductive effect.Pag.6-1-2012 23
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: H 2 OPresent methodO H1 H2O -1.76H
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 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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