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|Title:||Basicities of acetaldehyde and acetone at the ground and low lying excited states|
|Abstract:||Proton affinities (PAs) of acetaldehyde and acetone at the ground and excited states are calculated by INDO(MCSCF)OGM method. Structural changes of the molecules due to electronic reorganization after excitation and protonation are observed. Calculations are carried out for a rigid monomer configuration of the molecule. The calculated PAs are scaled with respect to the ground state PA of formaldehyde. It is found that PA increases with the order of the molecules H2CO > CH3CHO > (CH3)2CO.The computed PA is not additive with respect to each methyl substitution.|
|Appears in Collections:||IJC-A Vol.34A(10) [October 1995]|
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