Digitale Medien
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
8 (1974), S. 427-433
ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
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.
Zusätzliches Material:
4 Tab.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560080309
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