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   Check publisher's open access policy
ISSN 0009-2614
1873-4448
Publication date 2012-04
Sub-type Article (original research)
DOI 10.1016/j.cplett.2012.02.047
Volume 532
Start page 106
End page 109
Total pages 4
Place of publication Amsterdam, The Netherlands
Publisher Elsevier
Collection year 2013
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 (original research)
Collections: School of Mathematics and Physics
Official 2013 Collection
 
Versions
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 6 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 6 times in Scopus Article | Citations
Google Scholar Search Google Scholar
Access Statistics: 59 Abstract Views  -  Detailed Statistics
Created: Sun, 29 Apr 2012, 10:15:22 EST by System User on behalf of School of Mathematics & Physics