The Linear Response Function. - Vrije Universiteit Brussel
The Linear Response Function. - Vrije Universiteit Brussel
The Linear Response Function. - Vrije Universiteit Brussel
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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
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