Premium
Molecules‐in‐molecules calculations with fixed resonance integrals
Author(s) -
Kiss A. I.,
Martin A.
Publication year - 1974
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560080309
Subject(s) - molecule , chemistry , ionization , resonance (particle physics) , singlet state , derivative (finance) , ionization energy , computational chemistry , electron , benzene , simple (philosophy) , atomic physics , molecular physics , physics , quantum mechanics , organic chemistry , ion , philosophy , epistemology , financial economics , economics , excited state
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.