The first principle computational study for the comparison experimental and theoretical result for 2H-Indazolo[2,1-b]phthalazine-triones

Experimental and computational studies in the synthesis of 2H-Indazolo[2,1-b]phthalazine-triones using γ-Al2O3/BF3@Fe3O4 as a nanocatalyst under mild and solvent-free conditions were carried out.1 The most important features of the present protocol are the easy preparation of the catalyst, short reaction times and environmentally benign, milder reaction conditions.2,3 Also, the 2H-Indazolo[2,1-b]phthalazine-triones have been theoretically investigated by DFT-B3LYP/6-31G* method. The band gap of HOMO–LUMO orbitals, FT-IR and 1HNMR spectra, Electrostatic and Mulliken charge have examined for conformers of products.4

Keywords:

Green reactions , Density functional theory , B3LYP/6-31G* method , Solvent-free , Molecular modeling