Molecules-in-molecules calculations with fixed resonance integrals

✍ Scribed by A. I. Kiss; A. Martin

• Book ID: 104578480
• Publisher: John Wiley and Sons
• Year: 1974
• Tongue: English
• Weight: 350 KB
• Volume: 8
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560080309

✦ Synopsis

Abstract

A simple equation for the evaluation of resonance integrals from overlap integrals and ionization potentials of the molecular fragments is suggested for molecules‐in‐molecules π electron calculations. The singlet π → π* transition energies of some benzene derivatives containing donor substituents were calculated. The best results were obtained if in the expression of the resonance integral the first experimental ionization potential of the methyl derivative of the donor groups is used.