Electronic structure underlying colour differences between diarylmethane dyes and their azomethine analogues

Olsen, Seth (2012) Electronic structure underlying colour differences between diarylmethane dyes and their azomethine analogues. Australian Journal of Chemistry, 65 5: 520-523. doi:10.1071/CH12006


Author Olsen, Seth
Title Electronic structure underlying colour differences between diarylmethane dyes and their azomethine analogues
Journal name Australian Journal of Chemistry   Check publisher's open access policy
ISSN 0004-9425
1445-0038
Publication date 2012
Year available 2012
Sub-type Article (original research)
DOI 10.1071/CH12006
Volume 65
Issue 5
Start page 520
End page 523
Total pages 4
Place of publication Collingwood, VIC, Australia
Publisher CSIRO Publishing
Collection year 2013
Language eng
Abstract We show that multireference perturbation theory based on a four-electron, three-orbital state-averaged complete active space self-consistent field model can reproduce the shift in colour between diarylmethane dyes and their corresponding azomethine analogues. We relate the azomethine shift to changes in the electronic structure, through an examination of the relative changes in the state-averaged one-electron Hamiltonian (Fock) and surprisal matrices that characterise the analogous self-consistent field solutions.
Keyword Michlers Hydrol Blue
Perturbation theory
Optical spectra
Caspt2 method
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

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