The structure of the product of the condensation reaction between 2-acetylindan-1, 3-dione and aniline has been investigated in the gas phase, solution and solid state using a combination of quantum-chemical calculations, NMR and IR spectroscopies, and X-ray crystallography. Energetics of both isomers and all tautomers of the product of the reaction are predicted at HF/3-21G//HF/3-21G and HF/6-31G**//HF/3-21G levels. Geometric ...
