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Electronic structure of 2-halosubstituted 1, 2-diphenylethanones

The molecular and electronic structure of 2-halo and 2, 2-dihalo-1, 2-diphenylethanones [or benzoins] has been investigated by UV photoelectron spectroscopy, high level ab initio calculations [density functional theory calculations, ab initio outer valence Green's function calculations, tddft method] and comparison with the spectra of related molecules. The aim of the study is to analyse the effect of carbonyl group lone pair orbital interaction with halogen lone pair and with benzene  -orbitals. Results are expected to give insight into the possible mechanism of their biological activity as photolabile protective groups for amino acids, nucleosides and other biologically important molecules. Namely, benzoins are important representatives of 'caged' compounds, inert in the dark but which upon exposure to light are converted to active species that are able to participate in chemical or biochemical processes.

electronic structure; photoelectron spectra; halosubstituted 1; 2-diphenylethanones

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