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221639

Interaction of tetracyanoethylene (TCE) with active methylene compounds: synthesis, reactions and spectral characterization of some novel 2-pyrazoline-5-one compounds. Computatio

Article

Last updated: 28 Dec 2024

Subjects

-

Tags

Chemistry

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.

DOI

10.21608/aunj.2016.221639

Keywords

Carbon acids, Benzimidazolylpyrazole derivative, Benzothiazolylpyrazole derivative, Benzoxazolylpyrazole derivative, DFT calculations

Volume

45

Article Issue

1

Related Issue

31638

Issue Date

2016-06-01

Receive Date

2022-02-24

Publish Date

2016-06-01

Page Start

33

Page End

46

Print ISSN

2812-5029

Online ISSN

2812-5037

Link

https://aunj.journals.ekb.eg/article_221639.html

Detail API

https://aunj.journals.ekb.eg/service?article_code=221639

Order

221,639

Type

Novel Research Articles

Type Code

2,242

Publication Type

Journal

Publication Title

Assiut University Journal of Multidisciplinary Scientific Research

Publication Link

https://aunj.journals.ekb.eg/

MainTitle

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

Details

Type

Article

Created At

23 Jan 2023