The noncoincidence phenomenon of acetonylacetone CO stretching in a binary mixture and the aggregation-induced split theory

while the NCE value decreases. These noncoincidence and concentration effect phenomena seem to go against the quantum theory. Herein, we proposed an aggregation-induced split (AIS) model to explain the NCE phenomenon and concentration effect. The experimental data were consistent with the DFT calculations performed at the B3LYP-D3/6-311++G (d,p) levels based on the proposed model. The dynamics of transformation from monomers to an aggregated structure can be easily controlled by tuning the concentration. Solvent dependent experiments show that the value of NCE decreased with the increase of the solvent dielectric constant at the same concentration, which is in accordance with Logan's theory.

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