MO LCAO calculations of the electronic spectra of the anions of 1,3-diketones with substituents at positions 1 and 3

Autor: Gren, E. Ya., Vanag, G. Ya.
Zdroj: Theoretical and Experimental Chemistry; March 1967, Vol. 2 Issue: 2 p121-129, 9p
Abstrakt: The MO LCAO method is applied in the Hückel approximation to interpret the electronic spectra of the anions of 1,3-diketones having phenyl groups or double bonds in positions 1 and/or 3, as well as 1 and 2. It is found that one or two phenyl groups or double bonds in positions 1 and/or 3 produce a bathochromic shift in the strong N?V1 transition and the occurrence of a new fairly strong C6H5?V1 or C=C?V1 transition in the short-wave region. Simultaneous substituents in position 1 and 2 or 3 produce rather complex spectra, which are rather difficult to interpret by the simple MO LCAO method.
Databáze: Supplemental Index
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