Interaction of tetracyanoethylene (TCE) with active methylene compounds: synthesis, reactions and spectral characterization of some novel 2-pyrazoline-5-one compounds. Computational studies on the synthesized molecules by DFT | ||||
| Assiut University Journal of Multidisciplinary Scientific Research | ||||
| Volume 45, Issue 1, June 2016, Page 33-46 PDF (441.94 K) | ||||
| Document Type: Novel Research Articles | ||||
| DOI: 10.21608/aunj.2016.221639 | ||||
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| Abstract | ||||
| Tetracyanoethylene(TCE) (6 ) was reacted with 3-methyl-1-(3-bromophenyl)-2-pyrazolin-5-one (7) to give 1-(3-bomophenyl)-4-dicyanomethylene-3-methyl-2-pyrazolin-5-one (8). Also, TCE compound 6 was reacted with diethyl malonate, malonic acid dihydrazide, and ethyl acetoacetate and ethyl cyanoacetate to afford carbon acids 10a-d, respectively. Compound 8 was heated at reflux with aniline to give compound 13. Compound 8 was treated with N, N-dimethyl aniline to give the very stable violet compound 15. Also compound 8 was refluxed with glycine to yield the pyrazolone derivative 16 which reacted with N-phenyl malimide to give the adduct 17. The molecular structure of 1-(3-bromophenyl 4-dicyanomethylene-3-methyl-2-pyrazolin-5-one molecule 8 in the ground state was computed by density functional theory (DFT) using 6-311G basis set and B3LYP level of theory. | ||||
| Keywords | ||||
| Carbon acids; Benzimidazolylpyrazole derivative; Benzothiazolylpyrazole derivative; Benzoxazolylpyrazole derivative; DFT calculations | ||||
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