Abstract: A series of pyranopyrazoles, namely, 7-(2-aminoethyl)-3,4-dimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one (2), (Z)-3,4-dimethyl-1-(4-((4-nitrobenzylidene)amino)phenyl)pyrano[2,3-c]pyrazol-6(1H)-one (5), 1-(4-(3,4-dimethyl-6-oxopyrano[2,3-c]pyrazol-1(6H)-yl)phenyl)-3-(naphthalen-1-yl)urea (6), (Z)-ethyl 4-((3,4-dimethyl-6-oxo-1,6-dihydropyrano[2,3-c]pyrazol-5-yl)diazenyl)benzoate (8) and 3,4-dimethyl-N-(naphthalen-1-yl)-6-oxopyrano[2,3-c]pyrazole-1(6H)-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
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Al-Amiery, A.A.; Al-Bayati, R.I.; Saed, F.M.; Ali, W.B.; Kadhum, A.A.H.; Mohamad, A.B. Novel Pyranopyrazoles: Synthesis and Theoretical Studies. Molecules 2012, 17, 10377-10389.
Al-Amiery AA, Al-Bayati RI, Saed FM, Ali WB, Kadhum AAH, Mohamad AB. Novel Pyranopyrazoles: Synthesis and Theoretical Studies. Molecules. 2012; 17(9):10377-10389.
Al-Amiery, Ahmed A.; Al-Bayati, Redah I.; Saed, Fouad M.; Ali, Wassan B.; Kadhum, Abdul Amir H.; Mohamad, Abu Bakar. 2012. "Novel Pyranopyrazoles: Synthesis and Theoretical Studies." Molecules 17, no. 9: 10377-10389.