Structure and infrared spectrum of the Ag+-phenol ionic complex

Anita Lagutschenkov, Rajeev K. Sinha, Philippe Maitre, Otto Dopfer

Research output: Contribution to journalArticle

42 Citations (Scopus)

Abstract

The structure and infrared (IR) spectrum of the Ag+-phenol cationic complex are characterized in the gas phase by photodissociation spectroscopy and quantum chemical calculations in order to determine the preferred metal ion binding site. The IR multiple photon dissociation (IRMPD) spectrum has been obtained in the 1100-1700 cm-1 fingerprint range by coupling the IR free electron laser at the Centre Laser Infrarouge d'Orsay (CLIO) with a Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer equipped with an electrospray ionization source. The spectroscopic efforts are complemented by quantum chemical calculations at the MP2 and B3LYP levels using the aug-cc-pVTZ basis set. Analysis of the IRMPD spectrum is consistent with a π complex, in which the Ag+ ion binds to the aromatic ring in an η1 (B3LYP) or η2 (MP2) fashion to carbon atoms in the para position of the OH group. Ag+ bonding to the hydroxyl group in the form of a σ complex is calculated to be less favorable. Comparison of the structural and vibrational properties of phenol, Ag+-phenol, and phenol+ suggests partial charge transfer upon formation of the π complex.

Original languageEnglish
Pages (from-to)11053-11059
Number of pages7
JournalJournal of Physical Chemistry A
Volume114
Issue number42
DOIs
Publication statusPublished - 28-10-2010

Fingerprint

Phenol
phenols
infrared spectra
Infrared radiation
Photons
dissociation
Ions
Photodissociation
Cyclotron resonance
Electrospray ionization
Infrared lasers
Free electron lasers
photons
Mass spectrometers
Ion sources
cyclotron resonance
free electron lasers
Hydroxyl Radical
infrared lasers
photodissociation

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

Lagutschenkov, Anita ; Sinha, Rajeev K. ; Maitre, Philippe ; Dopfer, Otto. / Structure and infrared spectrum of the Ag+-phenol ionic complex. In: Journal of Physical Chemistry A. 2010 ; Vol. 114, No. 42. pp. 11053-11059.
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Structure and infrared spectrum of the Ag+-phenol ionic complex. / Lagutschenkov, Anita; Sinha, Rajeev K.; Maitre, Philippe; Dopfer, Otto.

In: Journal of Physical Chemistry A, Vol. 114, No. 42, 28.10.2010, p. 11053-11059.

Research output: Contribution to journalArticle

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