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RESEARCH PRODUCT
Theoretical Study on the Structures and Electronic Spectra of TCNE2−
Alfredo Sánchez De MerásInmaculada García CuestaJosé Sánchez-marínsubject
ChemistryElectronic structureTetracyanoethyleneMolecular physicsAtomic and Molecular Physics and OpticsMolecular electronic transitionSpectral lineSymmetry (physics)chemistry.chemical_compoundCoupled clusterComputational chemistryAb initio quantum chemistry methodsPhysical and Theoretical ChemistrySolvent effectsdescription
Investigations into the charge-separated states and electron-transfer transitions in tetracyanoethylene (TCNE) compiles have recently generated much interest. In this work we present theoretical calculations showing that the most stable structure of the dianion TCNE 2- has D 2d symmetry in vacuum as well as in the solvents dichloromethane and cicetonitrile. By means of the coupled cluster linear response, we compute the vertical electronic spectrum in both the gas phase and solution. The theoreitcal results, are compared to the experimental data and good agreement is achieved.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2006-02-08 | ChemPhysChem |