The effect of conformation on the ionization energetics of n-butylbenzene. I. A threshold ionization study

X Tong, M S Ford, C E H Dessent, K Muller-Dethlefs

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Abstract

Conformational isomers of the aromatic hydrocarbon n-butylbenzene have been studied using two-color REMPI (resonance enhanced multiphoton ionization) and MATI (mass analyzed threshold ionization) spectroscopy to explore the effect of conformation on ionization dynamics. Gauche- and anti-cationic conformers were selectively produced by two-color excitation via the respective S-1 origins. Adiabatic ionization potentials of the gauche- and anti-conformations were determined to be 70148 and 69955+/-5 cm(-1), respectively. Analysis of the REMPI and MATI spectra allowed the determination of the S-0 (38 cm(-1)), S-1 (100 cm(-1)), and D-0 (-155 cm(-1)) gauche- and anti-conformer energy differences. Spectral features and vibrational modes are interpreted with the aid of MP2/cc-pVDZ ab initio calculations, and ionization-induced changes in the molecular conformations discussed. (C) 2003 American Institute of Physics.

Original languageEnglish
Pages (from-to)12908-12913
Number of pages6
JournalJournal of Chemical Physics
Volume119
Issue number24
DOIs
Publication statusPublished - 22 Dec 2003

Keywords

  • ZEKE PHOTOELECTRON-SPECTROSCOPY
  • DER-WAALS COMPLEXES
  • CHARGE DELOCALIZATION
  • ALKYL CHAIN
  • GAS-PHASE
  • PROPYLBENZENE
  • RESOLUTION
  • CATION
  • MOLECULES
  • DYNAMICS

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