Bonding, energetic, electronic delocalization and optical properties of MCp 3 complexes, where M = Sc, Y, La, Ac, Lu, Ce, Yb and Th

Franklin Ferraro, Ramiro Arratia-Pérez

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

In this work we evaluated the bonding nature and electronic properties of a series of metal-cyclopentadienyl MCp 3 complexes. The Morokuma-Ziegler analysis show a covalent character increase of the metal-ligand bond in the following order: transition-metals > actinide > lanthanide containing molecules. NBO and frequency analysis shows a similar behavior. TD-DFT calculation shows a red shift for the a″a′ transition, which is common to all the complexes. The NICS zz values and ELF analysis show a ring electron delocalization change due to a combined effect between the more external metal orbitals 'nd' and the interaction with the hydrogens of the neighboring ring.

Original languageEnglish
Pages (from-to)219-224
Number of pages6
JournalChemical Physics Letters
Volume554
DOIs
Publication statusPublished - 3 Dec 2012

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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