Abstract
We have synthesized here a novel ninhydrin derivative 2,2'-(2-oxopropane-1,3-diyl)bis-(2-hydroxy-1H-indene-1,3(2H)-dione) (1) through a green and facile strategy with the use of acetic acid as catalyst. The structure has been determined by spectral analysis and by single crystal X-ray analysis.This molecule contains two 2-hydroxy-1,3-indanedione moieties fused with 2-oxo-propane at 1 and 3 positions.The molecular structure of the title compound (C21H14O2) has been optimized and the structural parameters have been calculated by DFT/B3LYP method using 6-311++G(d,p) basis set. The fundamental vibrational wave numbers and their intensities were calculated and a good agreement between observed FT-IR spectrum and scaled calculated wavenumbers has been achieved. The electronic properties of the molecule are discussed with the help of the descriptors such as HOMO-LUMO and MEPS. In addition, the molecular docking and NBO analyses are also carried out to get a better insight of the molecule.
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