Hydration of a cationic amide group: A ZEKE spectroscopic study of trans-formanilide-H2O

Susanne Ullrich, Xin Tong, G. Tarczay, Caroline E H Dessent, Klaus Müller-Dethlefs

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Abstract

The gas-phase structures of the two isomers (N-H···OH2 bonded and C=O···HOH bonded) of the trans-formanilide-water complex have been investigated by two-colour (1 + 1′) resonance enhanced multiphoton ionisation (REMPI) and zero electron kinetic energy (ZEKE) spectroscopy. Excitation energies were determined for the S1 00 transitions of trans-formanilide-water to be 35 787 ± 0.2 cm-1 (NH-bound) and 36 118 ± 0.2 cm-1 (CO-bound) which correspond to a red shift of 218 cm-1 and a blue shift of 114 cm-1, respectively. This is in excellent agreement with recent one-colour measurements of Dickinson et al., J. Chem. Phys. A, 1999, 103, 6938; and Fedorov et al., J. Chem. Phys. A, 2000, 104, 4943. The D0 00 origins of NH-bound and CO-bound trans-formanilide-water were observed by ZEKE spectroscopy at 64 225 ± 5 cm-1 and 64 230 ± 20 cm-1 corresponding to red shifts of 3182 cm-1 and 3177 cm-1, respectively. Both the REMPI and the ZEKE spectra show numerous intermolecular transitions which were assigned on the basis of comparison to similar complexes and to the trans-formanilide monomer. To support these assignments, ZEKE spectra of trans-formanilide-water (NH-bound) were recorded via several vibrationally excited S1 intermediate states, and ab initio CASSCF calculations were also performed.

Original languageEnglish
Pages (from-to)2897-2903
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume4
Issue number13
DOIs
Publication statusPublished - 2002

Fingerprint

Amides
Kinetic energy
Hydration
amides
hydration
kinetic energy
Electrons
red shift
Water
water
Carbon Monoxide
Electron transitions
energy spectra
electrons
Ionization
color
ionization
Spectroscopy
Color
blue shift

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Atomic and Molecular Physics, and Optics

Cite this

Hydration of a cationic amide group : A ZEKE spectroscopic study of trans-formanilide-H2O. / Ullrich, Susanne; Tong, Xin; Tarczay, G.; Dessent, Caroline E H; Müller-Dethlefs, Klaus.

In: Physical Chemistry Chemical Physics, Vol. 4, No. 13, 2002, p. 2897-2903.

Research output: Contribution to journalArticle

Ullrich, Susanne ; Tong, Xin ; Tarczay, G. ; Dessent, Caroline E H ; Müller-Dethlefs, Klaus. / Hydration of a cationic amide group : A ZEKE spectroscopic study of trans-formanilide-H2O. In: Physical Chemistry Chemical Physics. 2002 ; Vol. 4, No. 13. pp. 2897-2903.
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