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Charge transfer complexes and frontier orbital energies in QSAR: a congeneric series of electron acceptors

Clare, B.W. (1995) Charge transfer complexes and frontier orbital energies in QSAR: a congeneric series of electron acceptors. Journal of Molecular Structure: THEOCHEM, 337 (2). pp. 139-150.

Link to Published Version: http://dx.doi.org/10.1016/0166-1280(95)04135-S
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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

Publication Type: Journal Article
Murdoch Affiliation: School of Mathematical and Physical Sciences
Publisher: Elsevier
URI: http://researchrepository.murdoch.edu.au/id/eprint/36034
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