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 trans-conformation to be assigned as the lower energy conformation in the D0 state. For trans-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 C1–N torsion (126 cm−1). Ab initio (HF/MP2) and CASSCF calculations are presented to support the experimental observations.
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