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1

Applied Chemistry Division, Applied Science Department, University of Technology UOT, Baghdad 10001, Iraq

2

Department of Chemical & Process Engineering, University of Kebangsaan Malaysia UKM, Bangi, Selangor 43000, Malaysia

3

Chemistry Department, College of Science Department, Al-Mustansirya University, Baghdad 10001, Iraq





*

Author to whom correspondence should be addressed.



Abstract A series of pyranopyrazoles, namely, 7-2-aminoethyl-3,4-dimethyl-1-phenyl-1H-pyrazolo3,4-bpyridin-67H-one 2, Z-3,4-dimethyl-1-4-4-nitrobenzylideneaminophenylpyrano2,3-cpyrazol-61H-one 5, 1-4-3,4-dimethyl-6-oxopyrano2,3-cpyrazol-16H-ylphenyl-3-naphthalen-1-ylurea 6, Z-ethyl 4-3,4-dimethyl-6-oxo-1,6-dihydropyrano2,3-cpyrazol-5-yldiazenylbenzoate 8 and 3,4-dimethyl-N-naphthalen-1-yl-6-oxopyrano2,3-cpyrazole-16H-carboxamide 9 were synthesized and characterized by means of their UV-VIS, FT-IR, 1H-NMR and 13C-NMR spectral data. Density Functional Theory calculations of the synthesized pyranopyrazoles were performed using molecular structures with optimized geometries. Molecular orbital calculations have provided detail description of the orbitals, including spatial characteristics, nodal patterns, and the contributions of individual atoms.

Keywords: atomic charges; DFT; ethylenediamine; LUMO; pyranopyrazoles atomic charges; DFT; ethylenediamine; LUMO; pyranopyrazoles





Autor: Ahmed A. Al-Amiery 1,2,* , Redah I. Al-Bayati 3, Fouad M. Saed 3, Wassan B. Ali 3, Abdul Amir H. Kadhum 2 and Abu Bakar Mohamad 2

Fuente: http://mdpi.com/



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