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A ZEKE photoelectron spectroscopy and ab initio study of the cis- and trans-isomers of formanilide: Characterizing the cationic amide bond?

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JournalPhysical Chemistry Chemical Physics
DatePublished - 15 Dec 2001
Issue number24
Volume3
Number of pages9
Pages (from-to)5450-5458
Original languageEnglish

Abstract

The cis- and trans-conformational isomers of formanilide, an aromatic amide which represents a model peptide, have been studied using zero electron kinetic energy (ZEKE) spectroscopy to investigate the properties of cationic amides. Accurate ionization energies of 67 408 and 67 710 +/- 5 cm(-1) were measured for the trans- and cis-isomers respectively, allowing the trams-conformation to be assigned as the lower energy conformation in the Do state. For trams-formanilide, the ZEKE spectra are dominated by excitation of the in-plane side-arm bend (211 cm(-1)) and the amide stretch (952 cm(-1)), while the cis-formanilide spectra are dominated by the out-of-plane side-arm bend (80 cm(-1)) and the C-1-N torsion (126 cm(-1)). Ab initio (HF/MP2) and CASSCF calculations are presented to support the experimental observations.

    Research areas

  • CORRELATED MOLECULAR CALCULATIONS, GAUSSIAN-BASIS SETS, N-PHENYL FORMAMIDE, FLUORESCENCE SPECTROSCOPY, CHARGE DELOCALIZATION, HYDRATED CLUSTERS, HYDROGEN, IONIZATION, VIBRATIONS, COMPLEXES

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