PMID- 22322586
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20120619
LR  - 20120222
IS  - 1463-9084 (Electronic)
IS  - 1463-9076 (Linking)
VI  - 14
IP  - 11
DP  - 2012 Mar 21
TI  - The linear response kernel of conceptual DFT as a measure of aromaticity.
PG  - 3960-7
LID - 10.1039/c2cp23372j [doi]
AB  - We continue a series of papers in which the chemical importance of the linear 
      response kernel chi(r,r') of conceptual DFT is investigated. In previous 
      contributions (J. Chem. Theory Comput. 2010, 6, 3671; J. Phys. Chem. Lett. 2010, 
      1, 1228; Chem. Phys. Lett. 2010, 498, 192), two computational methodologies were 
      presented and it was observed that the linear response kernel could serve as a 
      measure of electron delocalisation, discerning inductive, resonance and 
      hyperconjugation effects. This study takes the analysis one step further, linking 
      the linear response kernel to the concept of aromaticity. Based on a detailed 
      analysis of a series of organic and inorganic (poly)cyclic molecules, we show 
      that the atom-condensed linear response kernel discriminates between aromatic and 
      non-aromatic systems. Moreover, a new quantitative measure of aromaticity, termed 
      the para linear response (PLR) index, is introduced. Its definition was inspired 
      by the recent work published around the para delocalisation index (PDI). Both 
      indices are shown to correlate very well, which emphasises the linear response 
      kernel's value in the theoretical description of aromaticity.
FAU - Sablon, Nick
AU  - Sablon N
AD  - Eenheid Algemene Chemie, Vrije Universiteit Brussel, Brussels, Belgium.
FAU - De Proft, Frank
AU  - De Proft F
FAU - Sola, Miquel
AU  - Sola M
FAU - Geerlings, Paul
AU  - Geerlings P
LA  - eng
PT  - Journal Article
DEP - 20120209
PL  - England
TA  - Phys Chem Chem Phys
JT  - Physical chemistry chemical physics : PCCP
JID - 100888160
EDAT- 2012/02/11 06:00
MHDA- 2012/02/11 06:01
CRDT- 2012/02/11 06:00
PHST- 2012/02/11 06:00 [entrez]
PHST- 2012/02/11 06:00 [pubmed]
PHST- 2012/02/11 06:01 [medline]
AID - 10.1039/c2cp23372j [doi]
PST - ppublish
SO  - Phys Chem Chem Phys. 2012 Mar 21;14(11):3960-7. doi: 10.1039/c2cp23372j. Epub 
      2012 Feb 9.