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: Article

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 originalEnglish
Páginas (desde-hasta)219-224
Número de páginas6
PublicaciónChemical Physics Letters
Volumen554
DOI
EstadoPublished - 3 dic 2012

Huella dactilar

Electronic properties
Optical properties
Metals
optical properties
Actinoid Series Elements
electronics
metals
Lanthanoid Series Elements
rings
Discrete Fourier transforms
red shift
Transition metals
Hydrogen
transition metals
Ligands
orbitals
ligands
Molecules
Electrons
hydrogen

ASJC Scopus subject areas

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

Citar esto

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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.",
author = "Franklin Ferraro and Ramiro Arratia-P{\'e}rez",
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AU - Ferraro, Franklin

AU - Arratia-Pérez, Ramiro

PY - 2012/12/3

Y1 - 2012/12/3

N2 - 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.

AB - 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.

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