Journal
SAR AND QSAR IN ENVIRONMENTAL RESEARCH
Volume 24, Issue 8, Pages 647-659Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/1062936X.2013.792873
Keywords
QSAR; LUMOs; vertical attachment energies; empirical energy scaling; reductive dehalogenation
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Funding
- Italian Ministero dell'Istruzione, dell'Universita e della Ricerca [PRIN 2009SLKFEX]
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Calculated energies of lowest unoccupied molecular orbitals (LUMOs) are frequently employed as descriptors in studies of quantitative structure-activity relationships and linear free energy relationships involving electron transfer. However, the quantum chemical programs with which these are carried out, whether Hartree-Fock or density functional theory, do not treat orbitals of different character, for example, C=C and C-Cl sigma, consistently, nor is there consistency among different families of compounds. These problems can be ameliorated with the use of the experimental equivalent of the LUMO energy, the vertical attachment energy (VAE), or by shifting and scaling LUMO energies to a training set of available VAEs in similar compounds. Examples from the literature are used to illustrate these points.
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