Diyala Journal for Pure Science
Scientific Refereed Journal Published By College of Science - University of Diyala
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Diyala Journal for Pure Science DJPS
P- ISSN:2222-8373, E-ISSN:2518-9255
Volume 14, Issue 3 , July . 2018
Synthesis, Characterization and Theoretical Study of Some Pyrazole Compounds Derived From 1,1,2-Trimethylbenz[e] Indole
Wassan B. Ali
Year: 2018, Volume: 14, Issue: 3
Pages: 207 - 220, DOI: http://dx.doi.org/10.24237/djps.1403.435A
Among the important heterocyclic compounds pyrazole is a compound which have 5-membered ring structure with 3 carbon atoms and 2 neighbor nitrogen atoms. Many applications of basic organic molecules based on pyrazole are in different fields including pharmacy, agro-chemical industries. There is an increase in the benefit of synthesizing and analyzing different properties, and searching for possible applications of pyrazole derivatives. In this research the focus was to synthesis of new series of pyrazole derivatives (C2-C5) by refluxing hydrazine derivatives with 2-(1,1-Dimethyl1,3-dihydro-benzo[e]indol-2-ylidene)-malonaldehyde, while a last compound was synthesized by reaction compound (1,1,2-Trimethylbenz[e] indole) with phosphoryl chloride in anhydrous dimethylformamide. The synthesized compounds were identified by means of their FT-IR and 1H-NMR spectral data. Density Functional Theory calculations of the synthesized pyrazoles compounds were performed using molecular structures with optimized geometries which indicated that the prepared compounds high values of energy gap, EGAP.
Keywords: Pyrazole derivatives; DFT; 1,1,2-Trimethylbenz[e] indole.