Synchrotron radiation photoemission study of some pi-conjugated alkynes inthe gas phase: Experiment and theory

Cls core level photoelectron studies have been performed in the gas phase f or some conjugated organic molecules, namely phenylacetylene, diethynylbiph enyl, diphenylbutadiyne and para-nitrophenylacetylene. The investigated sys tems consist of alkyne molecules with aromatic substituents and have been u sed as precursors for the synthesis of organic K-conjugated polymers. The e xperimental results were interpreted with the help of theoretical calculati ons: the ionization potentials have been predicted for all the chemically d ifferent carbon atoms of the organic molecules by means of Delta SCF quantu m chemical calculations and compared with the measured binding energies of the various features present in the experimental spectra. A good agreement between experiment and theory was found. (C) 2001 Elsevier Science B.V. All rights reserved.