A quantitative quantum chemical model of the Dewar-Knott color rule for cationic diarylmethanes

Olsen, Seth (2012) A quantitative quantum chemical model of the Dewar-Knott color rule for cationic diarylmethanes. Chemical Physics Letters, 532 : 106-109.


Author Olsen, Seth
Title A quantitative quantum chemical model of the Dewar-Knott color rule for cationic diarylmethanes
Journal name Chemical Physics Letters  (ERA 2012 Listed)    (ERA 2010 Rank A)   Check publisher's open access policy
Publication date 2012-04
Sub-type Article
DOI 10.1016/j.cplett.2012.02.047
Volume number 532
ISSN 0009-2614; 1873-4448
Start page 106
End page 109
Total pages 4
Place of publication Amsterdam, The Netherlands
Publisher Elsevier
Collection year 2012
Language eng
Formatted abstract We document the quantitative manifestation of the Dewar–Knott color rule in a four-electron, three-orbital state-averaged complete active space self-consistent field (SA-CASSCF) model of a series of bridge-substituted cationic diarylmethanes. We show that the lowest excitation energies calculated using multireference perturbation theory based on the model are linearly correlated with the development of hole density in an orbital localized on the bridge, and the depletion of pair density in the same orbital. We quantitatively express the correlation in the form of a generalized Hammett equation.
Keyword Electronic Absorption Spectra
Michlers Hydrol Blue
Malachite Green
Perturbation-Theory
Tri-Arylmethanes
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ
Additional Notes Received 9 January 2012. Accepted 15 February 2012. Available online 22 February 2012

Document type: Journal Article
Sub-type: Article
Collections: School of Mathematics and Physics
Official 2013 Collection
 
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