High-spin electronic states of lanthanide-arene complexes: Nd(benzene) and Nd(naphthalene)

Yuxiu Lei, Lu Wu, Bradford R. Sohnlein, Dong Sheng Yang

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9 Scopus citations


Neodymium (Nd) complexes of benzene and naphthalene were synthesized in a laser-ablation supersonic molecular beam source. High-resolution electron spectra of these complexes were obtained using pulsed-field ionization zero electron kinetic energy (ZEKE) spectroscopy. Second-order Moller-Plesset perturbation calculations were employed to aid spectral and electronic-state assignments. The adiabatic ionization energies were measured to be 38 081 (5)cm -1 for Nd(benzene) and 37 815 (5)cm -1 for Nd(naphthalene). For the Nd(benzene) complex, the observed frequencies of 831 and 286cm -1 were assigned to C-H out-of-plane bending and Nd +-C 6H 6 stretching modes in the 6A 1 ion state and 256cm -1 to the Nd-C 6H 6 stretching mode in the 7A 1 neutral state. To confirm these assignments, the ZEKE spectrum of the deuterated species was recorded, and the corresponding vibrational frequencies were measured to be 710 and 277cm -1 in the ion state and 236cm -1 in the neutral state. For the Nd(naphthalene) complex, the observed vibrational modes were C 10H 8 bending (394cm -1), Nd +-C 10H 8 stretching (286 and 271cm -1), Nd +-C 10H 8 bending (80cm -1), and C 10H 8 twisting (105cm -1) in the 6A ion state and metal-ligand bending (60cm -1) and ligand twisting (55cm -1) in the 7A neutral state. The formation of the ground state of the Nd(benzene) complex requires 4f → 5d and 6s → 5d electron excitation of the Nd atom, whereas the formation of the ground state of Nd(naphthalene) involves the 6s → 5d electron promotion.

Original languageEnglish
Article number204311
JournalJournal of Chemical Physics
Issue number20
StatePublished - May 28 2012

Bibliographical note

Funding Information:
We are grateful for the financial support from the National Science Foundation Division of Chemistry (Chemical Structure, Dynamics and Mechanisms, CHE-1012351). We also acknowledge additional support from the donors of the Petroleum Research Fund of the American Chemical Society and the Kentucky Science and Engineering Foundation.

ASJC Scopus subject areas

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


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