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

Authorsآوات(آرمان) طاهرپور
Conference Titleبیست وهفتمین کنفرانس شیمی آلی ایران
Holding Date of Conference2019-08-21 - 2019-08-23
Event Place1 - ارومیه
Presented byدانشگاه ارومیه
PresentationSPEECH
Conference LevelNational Conferences

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].

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