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

Resultado de la investigación: Contribución a una revistaArtículo

2 Citas (Scopus)

Resumen

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.

Idioma originalInglés
Páginas (desde-hasta)219-224
Número de páginas6
PublicaciónChemical Physics Letters
Volumen554
DOI
EstadoPublicada - 3 dic 2012

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

Huella Profundice en los temas de investigación de 'Bonding, energetic, electronic delocalization and optical properties of MCp <sub>3</sub> complexes, where M = Sc, Y, La, Ac, Lu, Ce, Yb and Th'. En conjunto forman una huella única.

  • Citar esto