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Complexation of Gas-Phase Metal Ions with Furan: Experimental and Quantum Chemical Binding Energies

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Ronald L. Grimm, John B. Mangrum, and Robert C. Dunbar*

Department of Chemistry, Case Western Reserve University, Cleveland, Ohio 44106

J. Phys. Chem. A, 2004, 108 (49), pp 10897–10905

DOI: 10.1021/jp047121w

Publication Date (Web): November 13, 2004

Section:

Organometallic and Organometalloidal Compounds

Abstract

Binding of metal ions to furan in the gas phase to form M⁺(furan) complexes was studied by radiative association kinetics (RAK) in the Fourier transform ion cyclotron resonance (FT-ICR) spectrometer, and by density functional theory (DFT) calculations of the structures and binding energies. Three main-group metals and the first-row transition metal series were included. Binding energies were compared with previous studies of cation-π binding to the aromatic π face involving benzene and pyrrole ligands. It was found that furan is a somewhat weaker π-binding ligand than benzene for all of the metal ions (by an amount of the order of 5 kcal mol^-1), in contrast to pyrrole, which is stronger than benzene in most cases. This was rationalized as a largely electrostatic effect. Furan presents the competing possibility of metal-ion binding to the oxygen, but it was found that the oxygen binding site has lower affinity than the π site for all metal ions. The preference for the π site is of the order of 6 kcal mol^-1 for metal ions without active d electrons, and of the order of 20 kcal mol^-1 for the transition metal ions with partially filled d-orbital shells. A quantitative model was developed and applied to separate out the electrostatic contributions to ion/ligand interaction from other types of interactions.

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This article has been cited by 1 ACS Journal articles (1 most recent appear below).

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The Journal of Physical Chemistry B2009 113 (43), 14457-14464
- Structure of [Pb(Gly-H)]⁺ and the Monosolvated Water and Methanol Solvated Species by Infrared Multiple-Photon Dissociation Spectroscopy, Energy-Resolved Collision-Induced Dissociation, and Electronic Structure Calculations
  Chad G. Atkins, Laura Banu, Mark Rowsell, Voislav Blagojevic, Diethard K. Bohme and Travis D. Fridgen
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  Infrared multiple-photon dissociation (IRMPD) spectroscopy, collision-induced dissociation mass spectrometry, and theoretical calculations are combined to provide new insights into the structure and dissociation of lead(II) complexed with the conjugate ...
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