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

Abstract

Experimental and computational studies in the synthesis of 2H-Indazolo[2,1-b]phthalazinetriones 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, FTIR and 1HNMR spectra, Electrostatic and Mulliken charge have examined for conformers of products[4].