Issue 24, 2001

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

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.

Supplementary files

Article information

Article type
Paper
Submitted
28 Aug 2001
Accepted
11 Oct 2001
First published
21 Dec 2001

Phys. Chem. Chem. Phys., 2001,3, 5450-5458

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

S. Ullrich, G. Tarczay, X. Tong, C. E. H. Dessent and K. Müller-Dethlefs, Phys. Chem. Chem. Phys., 2001, 3, 5450 DOI: 10.1039/B107700G

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