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Molecules-in-molecules calculations with fixed resonance integrals (1974)

Kiss, A. I. ; Martin, A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 8 (1974), S. 427-433

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Additional Material: 4 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560080309

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