Molecular and electronic structures of the trithiapenthalene antrone and its oxygen and nitrogen analogues by XPS

Trithiapentalene antrone (Iantr), its newly synthesized oxy-(IIantr) and aza-(IIIantr) analogues, and their models were investigated by XPS method for the first time. Quantum-chemical calculations in all-valence (σ-π) approach (INDO/S) were performed. The distribution of the electron density on sulfur, nitrogen, and oxygen atoms was determined. The correlation of calculated charges with binding energies and chemical shifts was found. A new chromophore system was revealed. The electron-donor influence of a pyrrole nitrogen atom on the aromatic π-system was shown. © 2004 Elsevier B.V. All rights reserved.