Journal article
Charge transfer complexes and frontier orbital energies in QSAR: a congeneric series of electron acceptors
Journal of Molecular Structure: THEOCHEM, Vol.337(2), pp.139-150
1995
Abstract
The calculated stabilities of complexes of methylbenzenes with substituted derivatives of tetracyanoquinodimethane (TCNQ) have been shown to correlate with the highest occupied molecular orbital (HOMO) energies of the donor methylbenzenes and the lowest unoccupied molecular orbital (LUMO) energies of the acceptor TCNQ derivatives, calculated by the semi-empirical parametric method 3 (PM3). Thus the frontier orbital energies, calculated by this method, which are typical of those used by medicinal chemists, may serve as an indicator of formation of charge transfer complexes, by donating in the case of the HOMO energy, or by accepting in the case of the LUMO, electrons. However, this is so only in the case of unusually strong electron donors or acceptors
Details
- Title
- Charge transfer complexes and frontier orbital energies in QSAR: a congeneric series of electron acceptors
- Authors/Creators
- B.W. Clare (Author/Creator) - Murdoch University
- Publication Details
- Journal of Molecular Structure: THEOCHEM, Vol.337(2), pp.139-150
- Publisher
- Elsevier
- Identifiers
- 991005543122307891
- Murdoch Affiliation
- School of Mathematical and Physical Sciences
- Language
- English
- Resource Type
- Journal article
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- Citation topics
- 2 Chemistry
- 2.123 Protein Stucture, Folding & Modelling
- 2.123.778 QSAR
- Web Of Science research areas
- Chemistry, Physical
- ESI research areas
- Chemistry