Probing the metal-to-ligand charge transfer first excited state in (η6-naphthalene)Cr(CO)3 and (η6-phenanthrene)Cr(CO)3 by resonance Raman spectroscopy and density functional theory calculations

J Phys Chem A. 2011 Oct 27;115(42):11641-51. doi: 10.1021/jp206466b. Epub 2011 Oct 5.

Abstract

The nature of the lowest energy optical transition for the complexes (η(6)-naphthalene)Cr(CO)(3) and (η(6)-phenanthrene)Cr(CO)(3) in the solid state has been investigated by Raman spectroscopy using a range of different excitation wavelengths progressively approaching the resonant condition. Examination of the resonantly enhanced Raman modes confirms that the first absorption is attributed predominantly to a metal-to-arene charge transfer transition for both complexes. A notable difference in the photochemistry of the two complexes was observed. In the case of the phenanthrene complex, population of the lowest energy excited state leads to a photochemical process which resulted in the loss of the arene ligand and formation of Cr(CO)(6).

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Chromium / chemistry*
  • Ligands
  • Light
  • Models, Molecular
  • Molecular Structure
  • Naphthalenes / chemistry*
  • Organometallic Compounds / chemistry*
  • Phenanthrenes / chemistry*
  • Photochemical Processes / radiation effects
  • Photochemistry*
  • Quantum Theory
  • Spectrophotometry, Infrared
  • Spectrum Analysis, Raman
  • Static Electricity

Substances

  • Ligands
  • Naphthalenes
  • Organometallic Compounds
  • Phenanthrenes
  • Chromium
  • naphthalene
  • phenanthrene