Electronic structure, chemical bond, and optical spectra of metal bis(porphyrin) complexes: a DFT/TDDFT study of the bis(porphyrin)M(IV) (M = Zr, Ce, Th) series

G. Ricciardi, A. Rosa, E.J. Baerends, S. Dr. van Gisbergen

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

The electronic absorption spectra of the bis(porphyrin) sandwich complexes of the metals Zr, Ce, and Th are studied with time-dependent density functional theory (TDDFT). A ground-state electronic structure analysis reveals that the highest occupied one-electron levels are, as expected, composed of the porphyrin a
Original languageEnglish
Pages (from-to)12319-34
JournalJournal of the American Chemical Society
Volume124
Issue number41
DOIs
Publication statusPublished - 2002

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