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Article Dans Une Revue New Journal of Chemistry Année : 2009

Substituent effect in unsymmetrical lutetium bisphthalocyanines: a DFT analysis

Résumé

DFT calculations have been carried out on a series of unsymmetrical bisphthalocyanine lutetium complexes in which one of the ligands is substituted by 8 or 16 chlorine atoms. It is shown that their unpaired electron is predominantly localized on the non-substituted ligand. An orbital explanation is provided to rationalize this effect. A good agreement is found between the computed and experimental ionization potentials and electroaffinities and the redox potentials of a closely related series, as well as between their TDDFT-computed and experimental UV-visible transitions which are analysed.
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Dates et versions

hal-00861644 , version 1 (13-09-2013)

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Samia Kahlal, Arnaud Mentec, Annick Pondaven, Maurice L'Her, Jean-Yves Saillard. Substituent effect in unsymmetrical lutetium bisphthalocyanines: a DFT analysis. New Journal of Chemistry, 2009, 33 (3), pp.574-582. ⟨10.1039/B810131K⟩. ⟨hal-00861644⟩
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